ライフサイエンスコーパス: HOMO

1 ially filled electronic states and to open a HOMO-LUMO gap, the Jahn-Teller effect and relativistic s

2 ions support the structural model, predict a HOMO-LUMO energy gap of 1.77 eV, and predict a new "mono

3 raction between the azadiene LUMO and alkene HOMO.

4 in the energetic ordering of the HOMO-1 and HOMO or the LUMO and LUMO+1 of pyrene, respectively.

5 jection barriers, polarization energies, and HOMO-LUMO energy gaps are strongly dependent on the part

6 ctron affinities in the range 2.5-5.5 eV and HOMO-LUMO gaps between 1.6 and 3.2 eV.

7 ed metal d orbital contributions to HOMO and HOMO-1, which results in S1 and T1 having significant ML

8 ed OPE-type molecules with varied length and HOMO/LUMO energy.

9 tes without the need to rely on the LUMO and HOMO energies as estimated in pristine materials.

10 by the quasi-degenerate HOMO-1 --> LUMO and HOMO-2 --> LUMO excitations, while their interaction giv

11 of the radical cation suggest that SOMO and HOMO energy levels are near-degenerate.

12 ed on the basis of their singlet-triplet and HOMO-LUMO gaps respectively.

13 attern is determined by the cation and anion HOMO/LUMO gaps and, more importantly, by their relative

14 ne structure and the key parameters, such as HOMO-LUMO gap, frontier molecular orbital energies, and

15 covalent character in the sigma-bonding Ln-B HOMO.

16 to secondary orbital interactions of the BCN HOMO-1 with the diene LUMO.

17 fer by cytochrome c was further supported by HOMO-LUMO calculations performed at the density function

18 stitution can be explained by the calculated HOMO orbitals obtained using density functional theory.

19 ting Y groups destabilize the metal centered HOMO.

20 ween lambda(em) and phi of 5-17 and computed HOMO and LUMO energy levels of fragments of 5-17, i.e.,

21 ristics, high crystallinity, and a decreased HOMO-LUMO gap.

22 d cyclic voltammetry studies, show decreased HOMO-LUMO energy gaps upon the installation of the push-

23 ted-carbazole conjugated polymer with a deep HOMO level has been developed.

24 traced back to the existence of a degenerate HOMO consisting of two asymmetric orbitals with energies

25 S2(FC) are dominated by the quasi-degenerate HOMO-1 --> LUMO and HOMO-2 --> LUMO excitations, while t

26 Despite the different HOMO energies, TCO and BCN have similar reactivities tow

27 tier molecular orbitals show that the direct HOMO-LUMO transition is polarized orthogonal to the axis

28 The bcc nanocluster has a distinct HOMO-LUMO gap of ca. 1.5 eV, much larger than the gap (0

29 and frontier orbitals of the aromatic donor (HOMO) and the NO(+) acceptor (LUMO) clearly suggests an

30 tors, namely HOMO energy of the catalyst ( E(HOMO)), percent buried volume ( V(bur)%), and distortion

31 k Fermi level pinning (UPS revealed E(F) - E(HOMO) varied only weakly with Phi), but R(0) varies stro

32 correlated with the bridge barrier E(F) - E(HOMO).

33 s determined by the bridge barrier, E(F) - E(HOMO).

34 -symmetric pi-systems and their one electron HOMO-LUMO excitations, an intuitive understanding of the

35 We find that the energetic HOMO-LUMO gap, a correlate of chemical reactivity, becom

36 donor molecules with relatively high energy HOMO, molecules with high HOMO-LUMO gaps and acceptor mo

37 ory insertion barriers due to a lower-energy HOMO, as well as high C-O reductive elimination barriers

38 een hindered by the necessity of high-energy HOMOs and the air sensitivity of compounds that satisfy

39 ical parameters like frontier orbital energy-HOMO-LUMO energy gap, hardness and softness were calcula

40 Electrochemically estimated HOMO energies of -4.8 eV suggested propensity for a faci

41 e diamagnetic with Ih symmetry and a 1.33 eV HOMO-LUMO gap, whereas the 4- ion undergoes a Jahn-Telle

42 (159 of 225) are described by singly excited HOMO -> LUMO configurations, providing a rational for th

43 Thus, this dye possesses favorable HOMO and LUMO energy levels to render efficient sensitiz

44 son model agrees well with that of the Fermi/HOMO energy level difference.

45 spectroscopy studies revealed the following HOMO energy trend: anthracene, -7.4 eV; BN anthracene 1,

46 h optical gap materials owing to a forbidden HOMO to LUMO transition, yet have narrow electrochemical

47 ital) discourages the electron transfer from HOMO of fluorophore to HOMO of excited states of Al-comp

48 The polymers had HOMO levels ranging from -5.73 to -5.15 eV and low bandg

49 Alkenes have HOMO energies higher than those of alkynes and therefore

50 lar layer is based on a molecule with a high HOMO-LUMO gap, i.e., tetrafluorobenzene, no rectificatio

51 have closed electronic shells marked by high HOMO-LUMO gaps of 1.24 and 1.39 eV, respectively.

52 The high HOMO energy of TANG-COF (-4.8 eV) enables facile p dopin

53 tively high energy HOMO, molecules with high HOMO-LUMO gaps and acceptor molecules with low energy LU

54 absorption extending to 735 nm, and a higher HOMO level than the analogous copolymer containing the c

55 and 1.42 eV redox, respectively) and higher HOMO energy levels than those of their pentacene analogu

56 el of Pauli repulsion than those with higher HOMOs.

57 , as well as electronic properties including HOMO and LUMO energy levels.

58 ding to highly stable species with increased HOMO-LUMO gaps, akin to s-p hybridization in an organic

59 and UV-vis studies confirm very interesting HOMO-LUMO levels and energy gaps for the new compounds.

60 ally realized 2D polymers grant insight into HOMO-LUMO gap contraction with increasing oligomer size

61 ct work function indicates that transport is HOMO-assisted (p-type transport).

62 (-3.80 eV) energy levels relative to ITIC1 (HOMO: -5.48 eV; LUMO: -3.84 eV), and higher electron mob

63 Its HOMO is largely localized at the silicon(II) atom and th

64 ation potential and causes an upshift in its HOMO for electron abstraction by the dye.

65 Large HOMO-LUMO gaps are observed in the anion photoelectron s

66 Sn, Pb; B = Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energ

67 ormed at the DFT level indicate a very large HOMO-LUMO energy gap in [M(6) Ge(16) ](4-) (2.22 eV), su

68 DFT calculations show a very large HOMO-LUMO gap of 2.42 eV.

69 ters are found to be closed shell with large HOMO-LUMO gaps, and their electron affinities (EAs) are

70 C-chelate boron compounds have a much larger HOMO-LUMO energy gap (>3.60 eV).

71 try was used to determine the energy levels (HOMO and LUMO) in the bistriazines.

72 o have lower frontier orbital energy levels (HOMO/LUMO=-5.9/-4.0 eV) than poly(3-hexylthiophene) owin

73 nsity functional show that a metal-to-ligand HOMO-LUMO excitation is mainly responsible for the blue

74 nce for hole transport mediated by localized HOMO states at the Au-thiol interface, and not by the de

75 The nominally metal-localized HOMO-LUMO transition of these nanoclusters lowers in ene

76 on measurements demonstrated tunable and low HOMO-LUMO band gaps for the series.

77 Conventional carbonate solvents with low HOMO levels are theoretically compatible with the low-co

78 Adsorbates with low HOMOs experience a higher level of Pauli repulsion than

79 he enhanced V(oc) can be ascribed to a lower HOMO level of the polymer by adding more fluorine substi

80 better electron-accepting potency and lower HOMO-LUMO gaps than the corresponding TCBDs, as evidence

81 g donor-acceptor-donor systems feature lower HOMO-LUMO gaps than the terthiophene-linked nucleobases

82 ture of these compounds; i.e., (1) the lower HOMO energy levels for BN anthracenes stabilize the mole

83 rmodynamically stable compound has the lower HOMO energy.

84 An additional effect may reflect the lower HOMOs of aromatic compounds.

85 .83%, mainly attributable to the lower-lying HOMO induced by the higher imide group density.

86 BTI units leads to polymers with a low-lying HOMOs ( approximately -5.6 eV).

87 hole localization in systems with low-lying HOMOs are predominant.

88 rge magnetic moment of 28 microB, a moderate HOMO-LUMO gap, and weak inter-cluster interaction energy

89 volving hole transport through the molecular HOMO, with a decay constant beta = 3.4 +/- 0.1 nm(-1) an

90 to changes in the coupling of the molecular HOMO-1 level to the electrodes when an external voltage

91 rrier despite widely different free molecule HOMO energies (> 2 eV range).

92 ee chemically meaningful descriptors, namely HOMO energy of the catalyst ( E(HOMO)), percent buried v

93 he relaxed reactant monomers and to a narrow HOMO-LUMO gap.

94 mistry of silylenes take advantage of narrow HOMO-LUMO energy gap and Lewis acid-base bifunctionality

95 nd conduction bands, coupled with the narrow HOMO-LUMO gap, affords a small band gap semiconductor wi

96 54 kcal mol(-1), which results in a narrowed HOMO-LUMO gap and a red shift in the visible part of the

97 l positions yields oligomers with a narrower HOMO-LUMO gap relative to the all-thiophene analogue 2,2

98 (Pen-1 b and Pen-2 a) possess much narrower HOMO-LUMO gaps (1.65 and 1.42 eV redox, respectively) an

99 he Voc level, and the elevation of the NCBDT HOMO does not have a substantial influence on the photop

100 Instead, an excited state formed by a Ph-NN (HOMO) --> Ph-NN (LUMO) one-electron promotion configurat

101 electron-donating ability of the nonbonding HOMO is thereby enhanced.

102 ow-lying LUMO energy level and nondisjointed HOMO/LUMO profile.

103 Calculation of HOMO-LUMO gap of 5-17 enables accurate prediction of the

104 The determination of HOMO-LUMO levels by linear sweep voltammetry suggests th

105 revealing that the lowering of the energy of HOMO (Highly Occupied Molecular Orbital) discourages the

106 of this strategy is the high sensitivity of HOMO-LUMO energies and photoinduced charge transfer towa

107 stent with the preferential stabilization of HOMO and LUMO, respectively.

108 (i.e., PHEn) changes the nodal structure of HOMO that leads to length-invariant oxidation potentials

109 hesis, high solubility and narrowest optical HOMO/LUMO gap of any para-polyphenylene synthesized make

110 tions individually, e.g., Fukui functions or HOMO/LUMO orbitals for the spin-pairing/(frontier) orbit

111 ads to linear suppression of the band gap or HOMO-LUMO gap as a function of the stacking.

112 highest occupied molecular orbital (HOMO) or HOMO-n (n >/= 0) when the HOMO is not located on the aro

113 y higher highest occupied molecular orbital (HOMO) (-5.43 eV) and lowest unoccupied molecular orbital

114 both the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of

115 ween the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)

116 ween the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)

117 ween the highest-occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)

118 f indole highest occupied molecular orbital (HOMO) charge density toward the cation with a subsequent

119 range of highest occupied molecular orbital (HOMO) energies as determined by cyclovoltammetry.

120 orbates' highest occupied molecular orbital (HOMO) energies.

121 pshifted highest occupied molecular orbital (HOMO) energy level mainly due to the additional octyl on

122 that the highest occupied molecular orbital (HOMO) has mixed metal-ligand character rather than being

123 highest (doubly) occupied molecular orbital (HOMO) in both axial and helical bicarbazole monoradicals

124 a deeper highest occupied molecular orbital (HOMO) level for obtaining polymer solar cells with a hig

125 xhibit a highest occupied molecular orbital (HOMO) level of -4.82 eV and a hole mobility up to 2.16x1

126 ring the highest occupied molecular orbital (HOMO) level of the nanofiber building blocks.

127 a higher highest occupied molecular orbital (HOMO) level, a lower lowest unoccupied molecular orbital

128 e of the highest occupied molecular orbital (HOMO) localized on the six-atom Sc(4)O(2) cluster.

129 ween the highest occupied molecular orbital (HOMO) of N,N'-bis(1-naphthyl)N,N'-diphenyl-1,1'-biphenyl

130 ause the highest occupied molecular orbital (HOMO) of TCO is significantly higher in energy than the

131 l of the highest occupied molecular orbital (HOMO) of the considered arylogous ynolethers and ynamine

132 .e., the highest occupied molecular orbital (HOMO) or HOMO-n (n >/= 0) when the HOMO is not located o

133 y higher highest occupied molecular orbital (HOMO) than the host polymer.

134 d is the highest occupied molecular orbital (HOMO) with a "bent" geometry.

135 via the highest occupied molecular orbital (HOMO) with a rectification ratio R = 99, but junctions w

136 d to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap in

137 s to the highest occupied molecular orbital (HOMO)-with a Ge-centred lone pair as the HOMO-1.

138 l as the highest occupied molecular orbital (HOMO).

139 ples the highest occupied molecular orbital (HOMO, which is localized on the carboxylate group) from

140 orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap and natural bond orbital (NBO) valence en

141 ll HOMO-lowest unoccupied molecular orbital (HOMO-LUMO) gaps in organic electronic materials.

142 in our simulations is that frontier orbitals HOMO and LUMO undergo substantial stabilization at the i

143 uitable highest occupied molecular orbitals (HOMO) with respect to the valence band level of the pero

144 hat the highest occupied molecular orbitals (HOMOs) are localized (24-99%) in all cruciforms, in cont

145 Thermodynamic parameters, HOMO and spin density were computed to identify the favo

146 approach for generating high-energy in-plane HOMOs is anticipated to be highly general.

147 eristics, thereby lowering the BTzOR polymer HOMO versus that of the BTOR analogues.

148 Fluorination lowers the polymer HOMO level, resulting in high open-circuit voltages well

149 contrast to -0.6 eV estimated from reported HOMO LUMO differences, illustrating the challenges that

150 s: (1) Orientational BN isomers have similar HOMO-LUMO gaps.

151 2 include (i) both nanoclusters show similar HOMO-LUMO gap energy (i.e., Eg approximately 0.45 eV), i

152 n across the groups, adsorbates with similar HOMO energies are likely to have correlated adsorption e

153 Whereas a simple HOMO-->LUMO-type single substitution perfectly accounts

154 ignificant conjugation, resulting in a small HOMO-LUMO gap (HLG) and ultimately a C-H borylation of t

155 omatic 16pi-electron zwitterion with a small HOMO-LUMO gap.

156 g strategy also can be used to achieve small HOMO-lowest unoccupied molecular orbital (HOMO-LUMO) gap

157 ssess low-lying LUMO energy levels and small HOMO-LUMO gaps.

158 bital ordering of 1 shows a relatively small HOMO/LUMO gap with the LUMO comprised by Fe(dxz,yz)N(px,

159 u4NPF6) and, in one case, a remarkably small HOMO-LUMO gap (DeltaE = 0.68 V).

160 tal center and consequently has a very small HOMO-LUMO gap (187 kJ mol(-1)).

161 er reduces the energy of LUMO, and a smaller HOMO-LUMO gap facilitates stronger magnetic coupling and

162 whole macrocycle, and that it has a smaller HOMO-LUMO gap than its all-butadiyne-linked analogue, as

163 In addition, a considerably smaller HOMO-LUMO gap was observed due to efficient pi-delocaliz

164 dicated that all three compounds had smaller HOMO-LUMO gaps and were more electron-rich in nature tha

165 ucting polymers are computed to have smaller HOMO-LUMO gaps than the unsubstituted materials.

166 and electrochemical data showed much smaller HOMO-LUMO energy gaps compared to other neutral, acene-l

167 onjugated anion and radical moieties in SOMO-HOMO converted distonic radical anions.

168 ings allowed us to explore in depth the SOMO-HOMO inversion (SHI) in chiral radical molecular systems

169 A substantial HOMO-LUMO gap indicates that the proposed structures do

170 ites along the chain, provided that suitable HOMO-raising strategies are adopted to transform the uns

171 ving rise to an elongated C-C bond or "super-HOMO".

172 The HOMO energy levels of the polymers can be progressively

173 The HOMO of both I and II is the M2delta orbital, and the in

174 The HOMO of the molecule is located on the piSi horizontal l

175 The HOMO orbital reflects a pi-back-bonding interaction betw

176 The HOMO-LUMO energy gaps suggest that, after their deproton

177 The HOMO-LUMO gap is significantly decreased upon substituti

178 The HOMO-LUMO gap of the Sm@C88 molecule decreases remarkabl

179 on and Friedel-Crafts reactions, and (2) the HOMO orbital coefficients are consistent with the observ

180 by ~1 eV upon each protonation step, (2) the HOMO-LUMO energy gaps, of ~2.3 eV for 1(powder) and ~2.0

181 es higher than the HOMO-LUMO gap, across the HOMO-LUMO gap, and of semi-rings, respectively.

182 ral modifications could be used to alter the HOMO, LUMO, and band gap over a range of 1.0, 0.5, and 0

183 mpacts bandgaps, it substantially alters the HOMO energies.

184 Thus, although the HOMO is stabilized with increasing BN incorporation, the

185 In analogy, the HOMO-LUMO energy gap of the thienopyrrolo[3,2,1-jk]carba

186 nitrogen lone pair into a sigma bond and the HOMO into a lower-lying orbital that is no longer involv

187 ference between energies of the LUMO and the HOMO of the electrolyte, i.e., electrolyte window, deter

188 al (HOMO)-with a Ge-centred lone pair as the HOMO-1.

189 lar system where constructive QI between the HOMO and LUMO is suppressed and destructive QI between t

190 is suppressed and destructive QI between the HOMO and strongly coupled occupied orbitals of opposite

191 efficient, the offset in energy between the HOMO levels of donor and acceptor that govern charge tra

192 alogues suggested a relationship between the HOMO-LUMO gap and Phi and explained the loss of fluoresc

193 Both the HOMO and the LUMO are lowered in energy, with the net ef

194 l single-level model (SLM) provides both the HOMO-Fermi energy offset epsilon(h)(trans) and the avera

195 Thus, both the HOMO-LUMO gap and specific frontier molecular orbital le

196 unneling model allows extraction of both the HOMO-to-Fermi-level offset (epsilon(h)) and the average

197 S(1) state of a molecule is dominated by the HOMO->LUMO excitation, a comparably simple but theoretic

198 In this system, self-assembly changes the HOMO and LUMO energies, making their population accessib

199 In the protonated compounds, the HOMO is primarily localized over the phenol ring and the

200 nfluence: bulky substituents destabilize the HOMO, thereby increasing the rate of protonation.

201 he HOMO-LUMO energy gap by destabilizing the HOMO energy.

202 arge transfer from surface to kernel for the HOMO-LUMO transition.

203 ilon values of up to 24 M(-1) cm(-1) for the HOMO-LUMO transition.

204 -transfer excitation of an electron from the HOMO to the LUMO of the chromophore, accompanied by elon

205 a subsequent electronic transition from the HOMO-2 to the HOMO.

206 DFT calculations on model compounds gave the HOMO/LUMO energies.

207 t of electron density from phosphorus in the HOMO of PCO(-) to sulfur in the HOMO of PCS(-).

208 horus in the HOMO of PCO(-) to sulfur in the HOMO of PCS(-).

209 the cruciform should mandate a change in the HOMO-LUMO gap and the resultant optical properties.

210 tate reduction potential and decrease in the HOMO-LUMO gap was observed.

211 tammetry revealed a moderate decrease in the HOMO-LUMO gap with increasing fluorination.

212 is attributed to the strong decrease in the HOMO-LUMO gap with increasing length.

213 onjugated form, resulting in a change in the HOMO-LUMO gap.

214 e C1, C1', and C2' atoms is prominent in the HOMO{-1}.

215 ilized with increasing BN incorporation, the HOMO-LUMO band gap remains unchanged across the anthrace

216 from the valence band of perovskite into the HOMO of triazatruxene-based HTMs is relatively more effi

217 the rearrangements of this type involve the HOMO of a nearly linear (thio)cyanate anion and the LUMO

218 let and triplet configurations involving the HOMO and LUMO rather than the first singlet excited stat

219 igma-lone pair at the divalent carbon is the HOMO of these species.

220 low barrier hydrogen bonding to modulate the HOMO-LUMO gap in xanthene dyes.

221 An increase in the energy of the HOMO and a decrease in the energy of the LUMO were obser

222 on in 3 and 4 reveal similar energies of the HOMO and LUMO orbitals, with the LUMO orbital of both co

223 phenyl rings, and thus the energy gap of the HOMO and LUMO pi orbitals is lower as compared to that o

224 tion (kH) of this bond and the energy of the HOMO as measured by the oxidation potential of the compl

225 zole formation is due to the lowering of the HOMO energy level of the aryl moiety to reduce the proce

226 rgy-dependence of the tail of the DOS of the HOMO level.

227 assumed: In particular, the splitting of the HOMO manifold in the cation species is severe, suggestin

228 Analysis of the HOMO of the complexes before oxidation suggests that ele

229 to a switch in the energetic ordering of the HOMO-1 and HOMO or the LUMO and LUMO+1 of pyrene, respec

230 gnificantly, independent measurements of the HOMO-Fermi level offset (epsilon(h)(UPS)) by ultraviolet

231 f H with a metal leads to a reduction of the HOMO-LUMO energy gap and elongation of the C-H bond in t

232 e experimentally estimated dependence of the HOMO-LUMO energy gap on the actual charge carried by the

233 on the basis of the DFT calculations of the HOMO-LUMO energy levels of the chiral forms, these compo

234 e patterns evaluated at the mid-point of the HOMO-LUMO gap (referred to as M-functions) correctly pre

235 ease is due to a significant decrease of the HOMO-LUMO gap and also the enhanced transmission close t

236 l BN core induces a dramatic widening of the HOMO-LUMO gap and an enhancement of the blue-shifted emi

237 er results in a significant reduction of the HOMO-LUMO gap and an enhancement of the NLO response.

238 crease of the molecular length and/or of the HOMO-LUMO gap leads to a decrease of the single-junction

239 exes and showed significant narrowing of the HOMO-LUMO gap upon incorporation of Ce(3+) within the se

240 e electrodes lies close to the center of the HOMO-LUMO gap, the ratio of their conductances is equal

241 ligand energy levels and a reduction of the HOMO-LUMO gap.

242 r strength, which results in lowering of the HOMO-LUMO gap.

243 + 4] cycloaddition, and the analysis of the HOMO-LUMO interactions explains why only E-dihydropyrans

244 ith lambda(max)=925 nm and the nature of the HOMO-LUMO transition is investigated by time-dependent D

245 d-band filling varies with the energy of the HOMO.

246 ve of a strong dependence upon energy of the HOMO: measured rates of protonation vary over 6 orders o

247 e influence of conformational aspects on the HOMO energy level of anellated 1,4-thiazine paves the wa

248 ld, was found to depend exponentially on the HOMO energy.

249 hat the top contact has a weak effect on the HOMO energy.

250 her thermal or photoinduced depending on the HOMO/LUMO energy difference between the electron donor (

251 of the peptide molecular dipole shifted the HOMO levels of the ZnTPP group to lower energy by ~300 m

252 ere similar, and DFT calculations showed the HOMO-LUMO energy difference was smaller than tetrapyrrol

253 thynyl 21,23-dithiaporphyrins; shrinking the HOMO-LUMO energy gap by destabilizing the HOMO energy.

254 a molecular design strategy to stabilize the HOMO of acene-type structures while the optical band gap

255 ocation and identity of the substituent, the HOMO level can be altered without significantly impactin

256 O is significantly higher in energy than the HOMO of BCN and there is less distortion of the tetrazin

257 ibuted to the excited states higher than the HOMO-LUMO gap, across the HOMO-LUMO gap, and of semi-rin

258 e and the open-circuit voltage show that the HOMO and LUMO levels change continuously with compositio

259 Theoretical results show that the HOMO and LUMO states are always the pi and pi* states on

260 nic structure calculations revealed that the HOMO is a 1D energy band localized on the CuTe ribbons a

261 Density functional theory confirmed that the HOMO is a Ge-C bonding combination between the lone pair

262 nt DFT calculations, which indicate that the HOMO is largely centered at the O=C-C-C=O fragments, and

263 -C(80) and Sc(3)N@I(h)-C(80) showed that the HOMO is more highly localized on the fullerene cage for

264 The calculation done by DFT shows that the HOMO-LUMO bandgaps are in good agreement with experiment

265 the two possible forms and confirm that the HOMO-LUMO gap of dyes is nearly twice as large in the no

266 also the enhanced transmission close to the HOMO orbital when the radical forms.

267 electronic transition from the HOMO-2 to the HOMO.

268 the open-circuit voltage involve tuning the HOMO and LUMO positions of the donor (D) and acceptor (A

269 orbital (HOMO) or HOMO-n (n >/= 0) when the HOMO is not located on the aromatic ring); the number of

270 is lacking in the anti pathway, whereas the HOMO-LUMO overlap between the fragments is greater for t

271 nter and the chelating NHC ligand, while the HOMO-1 is associated with the arene interaction with the

272 resulting in stronger interactions with the HOMO of dienophiles.

273 of the iminoisocyanate is reacting with the HOMO of the alkene.

274 g from optimized orbital overlaps within the HOMO of the electrochemically generated bis-radical spec

275 y reported benzobisoxazole counterparts, the HOMOs of these new fluorophores are localized along the

276 arguments, the electron distributions in the HOMOs, and NBO/NRT analyses.

277 y compresses polymer bandgaps and lowers the HOMOs--essential to maximize power conversion efficiency

278 A visual inspection of the HOMOs can thus provide a ready evaluation of the electro

279 s, which alters the nodal arrangement of the HOMOs of the individual chromophores.

280 zed geometries of the meshes alongside their HOMO and LUMO orbitals were calculated using DFT calcula

281 sity functional theory calculations of their HOMO-LUMO gaps.

282 nalize well the substituent effects on their HOMO and LUMO energy levels.

283 and electrochemical studies show that their HOMOs, LUMOs, and energy gaps can be easily modified or

284 This HOMO is a Sc-Sc bonding MO and hence has large contribut

285 re also reproduced, stressing that the three HOMOs are not virtually degenerate as routinely assumed:

286 ctionalization of carbonyl compounds through HOMO and LUMO activation pathways has been studied.

287 it enhanced metal d orbital contributions to HOMO and HOMO-1, which results in S1 and T1 having signi

288 n and oxidation reactions were correlated to HOMO-LUMO energy gaps obtained from UV-vis spectroscopy

289 lectron transfer from HOMO of fluorophore to HOMO of excited states of Al-complex that increases the

290 to LUMO energies and oxidation potentials to HOMO energies were obtained.

291 The resulting trishomocyclopropyl HOMO{-1} is a three-center two-electron bond responsible

292 ll electrostatic contacts with an unexpected HOMO electronic overlapping plus the ring strain of the

293 % due to its low hole mobility and unmatched HOMO level with the valence band of perovskite film.

294 d beta-activation of carbonyl compounds, via HOMO, SOMO or LUMO activation pathways.

295 rogenation and stabilization energies, while HOMO-LUMO gaps are used to measure the kinetic stabiliti

296 hienylbenzene) based layer, a molecule whose HOMO energy level in a vacuum is close to the Fermi leve

297 and extensively delocalized LUMO and a wide HOMO-LUMO gap, which arise from the combination of a cyc

298 cond dimension leads to novel materials with HOMO-LUMO gaps smaller than in 1D polymers built from th

299 rly planar conformation for both meshes with HOMO and LUMO orbitals entirely delocalized over the mol

300 ons on the Ho(2+) and Er(2+) species yielded HOMOs that are largely 5d(z(2)) in character and support