ライフサイエンスコーパス: HOMO

1 HOMO level of the PBDTTT-based polymer was successfully

2 The slow rate stems from the a(1u) HOMO of the electron-deficient porphyrins, which has a n

3 sites of electron/spin density in the a(1u) HOMO of the porphyrin.

4 etween the heterocycle pi* (LUMO) and PdL(2) HOMO.

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

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

7 for 6 and 16; this shoulder is assigned to a HOMO-LUMO transition from the dithiole to the fluorene u

8 raction between the azadiene LUMO and alkene HOMO.

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

10 e highest filled orbitals (HOMO, HOMO-1, and HOMO-2) of individual bases, with a rapid drop off in co

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

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

13 olecule through pi overlap with the HOMO and HOMO-2 of the [Cp*Fe(dppe)](+) fragment.

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

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

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

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

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

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

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

21 II)-O-Fe(II); nevertheless, the sulfur-based HOMO-1 accounts for the experimentally observed mono- an

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

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

24 ting Y groups destabilize the metal centered HOMO.

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

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

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

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

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

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

31 polymers with localized LUMO and delocalized HOMO.

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

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

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

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

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

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

38 /PM3 level while optical and electrochemical HOMO-LUMO gaps were measured experimentally.

39 5) M(-1) cm(-1)) and a small electrochemical HOMO-LUMO gap (0.61 eV).

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

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

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

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

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

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

46 In addition, the 1.62 eV HOMO-LUMO gap of 20 is the smallest of the examined comp

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

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

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

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

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

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

53 polar transport prevails when molecules have HOMO/ LUMO levels within the aforementioned range.

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

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

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

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

58 el of Pauli repulsion than those with higher HOMOs.

59 omes from the highest filled orbitals (HOMO, HOMO-1, and HOMO-2) of individual bases, with a rapid dr

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

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

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

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

64 (-3.80 eV) energy levels relative to ITIC1 (HOMO: -5.48 eV; LUMO: -3.84 eV), and higher electron mob

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

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

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

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

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

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

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

72 e between the highest occupied energy level (HOMO) of the metal and the lowest unoccupied energy leve

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

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

75 tructure of the BDO unit imparts a localized HOMO topology while the LUMO is delocalized over the pol

76 This molecule has a low HOMO-LUMO gap of 1.75 eV in o-DCB and an optical band ga

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

78 lopentadienone, due to its intrinsically low HOMO-LUMO gap, has been suggested as a valuable repeat u

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

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

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

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

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

84 rmodynamically stable compound has the lower HOMO energy.

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

86 .83%, mainly attributable to the lower-lying HOMO induced by the higher imide group density.

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

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

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

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

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

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

93 rons occupying the orbital just below the N2 HOMO, referred to as the HOMO-1.

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

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

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

97 phery of the oligomer, indicating a narrower HOMO-LUMO gap.

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

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

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

101 ) and Fe(2)S(2)Me(*) exhibit singly occupied HOMOs with unpaired spin density distributed between the

102 the first time a quantitative assessment of HOMO-LUMO gaps and photooxidative resistances for a larg

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 fullerene cage and a narrow distribution of HOMO-LUMO energy gaps.

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

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

108 as the energy levels and the distribution of HOMOs and LUMOs of fullerene-terminated OPEs have been c

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

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

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

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

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

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

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

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

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

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

119 d to the highest occupied molecular orbital (HOMO) energy levels of their fluorophores.

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

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

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

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

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

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

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

127 elow the highest occupied molecular orbital (HOMO) should contribute to laser-driven high harmonic ge

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

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

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

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

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

133 ance comes from the highest filled orbitals (HOMO, HOMO-1, and HOMO-2) of individual bases, with a ra

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

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

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

137 O insertion was found to be controlled by Pd-HOMO ArO-LUMO interaction, where C-Cl insertion is facil

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

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

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

141 2 include (i) both nanoclusters show similar HOMO-LUMO gap energy (i.e., Eg approximately 0.45 eV), i

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

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

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

145 It possesses a small HOMO-LUMO gap of 1.37 eV.

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

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

148 to photooxidation, possess relatively small HOMO-LUMO gaps and are highly soluble in a variety of or

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

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

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

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

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

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

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

156 ed molecules tend to have a slightly smaller HOMO-LUMO gap and a lower LUMO level than the fluoro-con

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

158 Structures, HOMO-LUMO energies and associated gaps were calculated a

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

160 Theoretical calculations show that HOMO-level electron density is more localized on the thi

161 The HOMO and LUMO of tetraphenylcyclopentadienone appear to

162 The HOMO energy levels of the polymers can be progressively

163 The HOMO follows the potential of the Fermi level of the Ga(

164 The HOMO level has to be positioned spatially asymmetrically

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

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

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

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

169 The HOMO-LUMO energy gaps, as determined by UV-vis spectrosc

170 The HOMO-LUMO energy gaps, as determined by UV-vis spectrosc

171 The HOMO-LUMO gap for 2b, at 2.14 V, was typical for a ZnTPP

172 The HOMO-LUMO gap is significantly decreased upon substituti

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

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

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

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

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

178 mpacts bandgaps, it substantially alters the HOMO energies.

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

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

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

182 l just below the N2 HOMO, referred to as the HOMO-1.

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

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

185 is an average excitation energy between the HOMO of the metal and the LUMO of the molecule and omega

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

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

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

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

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

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

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

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

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

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

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

197 hieve a high EQE, it is critical to have the HOMO and LUMO values of one of the ions fall between tho

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

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

200 best for additional bonding overlaps in the HOMO, and this amidine effect predicts lower N-inversion

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

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

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

204 ning the surface Au atoms and increasing the HOMO-LUMO gap.

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

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

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

208 the LUMO of the molecule and omega(X) is the HOMO-LUMO gap of the free molecule.

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

210 he aniline nitrogen lowers the energy of the HOMO (but not of the LUMO), leading to a blue-shifted em

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

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

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

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

215 he result of a time-averaged sampling of the HOMO energies over the distribution of conformers.

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

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

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

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

220 isproportionate lack of stabilization of the HOMO on halogen substitution.

221 s from the unsymmetrical distribution of the HOMO, which shows decreased orbital coefficients on the

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

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

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

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

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

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

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

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

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

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

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

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

234 s that show significant stabilization of the HOMO-LUMO gaps (such as those that readily accept pi-bac

235 + 4] cycloaddition, and the analysis of the HOMO-LUMO interactions explains why only E-dihydropyrans

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

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

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

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

240 s at the central unit of 6, 14 and 16 on the HOMO-LUMO levels and electron transport through the mole

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

242 rgetically accessible molecular orbital (the HOMO of the Fc) is necessary to obtain large rectificati

243 uorine into the polymer backbone reduced the HOMO energy levels of polymers.

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

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

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

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

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

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

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

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

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

253 rin dyads is attributed to the fact that the HOMO is a(1u)-like for the chlorins versus a(2u)-like fo

254 stituted by formate ligands, reveal that the HOMO is mainly attributed to the M(2)delta orbital, whic

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

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

257 alculations on simple models showed that the HOMO-LUMO energy gap decreases as the imido bridges in M

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

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

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

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

262 By tuning the HOMO/LUMO energetics of the present materials over a 1.1

263 hole injection and transport ceases when the HOMO < -5.6 eV.

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

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

266 ads of electron-rich porphyrins (wherein the HOMO is a(2u) and has a lobe at the site of linker conne

267 (mu-H)Fe(II) diiron model (5), for which the HOMO is largely of sulfur character, exclusively yields

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

269 the GaI molecule through pi overlap with the HOMO and HOMO-2 of the [Cp*Fe(dppe)](+) fragment.

270 resulting in stronger interactions with the HOMO of dienophiles.

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

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

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

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

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

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

277 al question that often arises is whether the HOMOs or LUMOs of D, B, and A within D+*-B-A-* are prima

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

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

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

281 onalized acenes that collectively have their HOMOs range from -4.9 eV to -5.6 eV and LUMOs range from

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

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

284 mined to be E(g) approximately 2.15 eV; this HOMO-LUMO gap is remarkably larger than that of Au(25)(S

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

290 ucleophilic attack of the triphenylphosphine HOMO at the electrophilic LUMO of the iron nitrido compl

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 SOMOs of the disq- ligands to form a unique HOMO while the antibonding linear combination forms a un

294 % due to its low hole mobility and unmatched HOMO level with the valence band of perovskite film.

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

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

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

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