ライフサイエンスコーパス: closed-shell

1 ct extended liquid film from a boundary-free closed shell.

2 ntermediate, H2COO, is practically that of a closed shell.

3 ility of the nanoparticle is attributed to a closed-shell 18-electron configuration with a large ener

4 The NC is a closed-shell 34-electron superatom with +4 charge state

5 rts, the 1,2-diborete rings in 3a and 3b are closed-shell 4pai-antiaromatic compounds.

6 additions have been previously shown to form closed-shell adducts by attaching an odd number of adden

7 cale (beta), where 0 corresponds to the pure closed shell and 1 to a pure biradical, its beta value i

8 N(2)S(2) is closed shell and aromatic since it satisfies all three g

9 onding to 1,2-cyclobutadiene, one chiral and closed shell and the second a planar diradical.

10 chanical equilibrium shapes of pre-patterned closed shells and explore their dynamical deformations.

11 ing, which allowed us to distinguish between closed shells and incomplete assembly intermediates.

12 rans-{LnI(2)}(+) nodes (Ln = Gd, Dy) by both closed-shell and anion radicals of 4,4'-bipyridine affor

13 Neutral even-sized Au(n) clusters are closed-shell and are expected to be inert toward O(2), w

14 l clusters, which are more stable than their closed-shell and aromatic counterparts.

15 s 1,4-(CAAC)(2)-(Et2)DBN exists as both flat closed-shell and bent open-shell biradical conformers, w

16 hese characteristic fragments include unique closed-shell and open-shell (radical) products.

17 tes that undergo a conical intersection have closed-shell and open-shell dominant configurations corr

18 f temperature and track the evolution of the closed-shell and open-shell electronic structures in rea

19 kinetic parameters of the transition between closed-shell and open-shell states.

20 ccurs in proximity to the transition between closed-shell and open-shell states.

21 on cross section distributions for analogous closed-shell and radical molecular ions sheds light on t

22 Most atomically precise NCs require closed-shells and coordinatively saturated surface metal

23 on of fluoranthene (m/z 202) for ETD and the closed-shell anion resulting from H atom attachment to t

24 emical gating permits in situ reduction to a closed-shell anionic state in a single-molecule transist

25 ing photoreagents derived from electron-rich closed-shell anions.

26 Benzoquino-bis-1,2,3-dithiazole 5 is a closed shell, antiaromatic 16pi-electron zwitterion with

27 radical-methylidyne-with the prototype of a closed-shell aromatic molecule-benzene-yielding nonbenze

28 scent of the weak "pi-stacking" observed for closed-shell aromatic ring systems, DFT calculations ind

29 ng bonding interaction between two nominally closed-shell atoms.

30 Chemical bonding analyses of the closed-shell B(22)(2-) species reveal seven delocalized

31 n to B16- resulted in a perfectly planar and closed shell B16(2-) (D2h), which is shown to possess 10

32 The closed-shell B35(-) is found to exhibit triple pi aromat

33 Systems that possess open- and closed-shell behavior attract significant attention from

34 We find IrB(2) O(-) has a closed-shell bent structure (C(s) , (1) A') with BO(-) c

35 -shell monoadduct instead of the anticipated closed-shell bisadduct.

36 ation of capsid subunits into properly sized closed shells but are absent from the mature virions.

37 copper(II) via a dative interaction from the closed-shell carbonyl oxygen atom of the radical, which

38 Despite the abundance of closed-shell carbynes reported, open-shell variants are

39 For the specific cases examined, the closed-shell cation geometries showed the expected geome

40 he peculiar spectra and unique properties of closed-shell cationic PAH dimers satisfy the existing ob

41 ls embedded in such matrices, thus producing closed-shell cations that can be investigated leisurely,

42 res of the most frequent product reveals its closed-shell character and low band gap.

43 a electron from the substrate and displays a closed-shell character.

44 les (QTAIM) confirms these systems as having closed shell, charge-induced dipole bonding.

45 ical points are analogous to those for polar closed-shell/closed-shell interactions.

46 t the spin-forbidden reactions of (3)O2 with closed-shell clusters and the spin-allowed reactions wit

47 psid is a fullerene cone: a variably curved, closed shell composed of approximately 250 hexamers and

48 ectronic properties that are inaccessible to closed-shell compounds.

49 CF calculations, it was established that the closed-shell configuration was the lower energy singlet

50 owed a transition from singlet open-shell to closed-shell configuration.

51 ation of singlet diradical, monoradical, and closed-shell configurations for HOTP in 1, 2, and 3, res

52 -dimensional harmonic potentials and prepare closed-shell configurations of 2, 6 and 12 fermionic ato

53 from the current state of the art regarding closed-shell conjugated macromolecules, and it opens an

54 However, this picture of a nearly inert closed shell contradicts its rich reactivity in the atmo

55 ree radicals could be more acidic than their closed shell counterparts.

56 ld otherwise annihilate each other to form a closed-shell covalent adduct-can coexist in solution, ow

57 nthrene (DHP) intermediates can adopt either closed-shell (CS) or open-shell-diradical (OS) singlet g

58 ol experiments, proceeding via a traditional closed-shell cycle involving Ni(0/II) species.

59 cause conventional ferroelectricity requires closed-shell d(0) or s(2) cations, whereas ferromagnetic

60 ndergoes further PT-ET steps to form the key closed-shell, dearomatized (PyH2) species (with the PT c

61 to an imidyl radical (S(imide) = 1/2) and a closed-shell, dianionic bis(imino)pyridine chelate (S(PD

62 eactivity comparable to structurally similar closed-shell diarylnitrenium ions, but spectroscopic evi

63 0.989) is 3.8 kcal/mol more stable than the closed-shell dication.

64 M(13) clusters with closed shell electron configurations can show significan

65 ribed by the jellium model, which emphasizes closed-shell electron configurations, but an open-shell

66 rongly colored doubly reduced species with a closed shell electronic configuration and prominent quin

67 ching between an open-shell diradical- and a closed-shell electronic configuration, our findings incl

68 nert and this is due to its extremely stable closed-shell electronic configuration, zero electron aff

69 y of polycyclic aromatic hydrocarbons with a closed-shell electronic configuration.

70 k and are compared to ordinary open-shell or closed-shell electronic configurations.

71 ahedral or octahedral molecules, an aromatic closed-shell electronic structure with 6n + 2 electrons.

72 While many nanographenes present a closed-shell electronic structure, certain molecular top

73 not be a diradical but will have a classical closed-shell electronic structure.

74 n interatomic bonds, while xenon possesses a closed-shell electronic structure: a direct consequence

75 Most organic semiconductors have closed-shell electronic structures, however, studies hav

76 Carbocations are traditionally thought to be closed-shell electrophiles featuring an empty orbital ri

77 hereas an even number of groups are added to closed-shell EMFs (for example Sc3 N@Ih -C80 ).

78 s of radial size on structure and to provide closed shell examples for direct comparison with density

79 rate diphenylhydrazine and the corresponding closed-shell [Fe(II)(eta(5)-Cp*)(dppe)CO](+) byproduct.

80 r for isomerization to a more stable neutral closed-shell folded geometry.

81 ultiple copies of protein subunits to form a closed shell for genome packaging that leads to infectiv

82 DM) molecule is generally represented in its closed shell form, i.e., as a cyclic, nonaromatic, throu

83 erism consisting of an equilibrium between a closed shell (formally Ti(IV) enolates) and an open shel

84 of the CAD spectra, while the less abundant closed-shell fragments with CH(2) end groups (a(n)/y(n))

85 bond scissions; this pathway leads to either closed-shell fragments with CH(2) end groups, internal f

86 reasing curvature, ultimately leading to the closed-shell fullerene cage C60(-) as preprogrammed by t

87 over the electron affinity (0.60 eV) of the closed-shell G-C base pair.

88 g a dibora-quinoidal core, which possesses a closed-shell ground state and thermally accessible tripl

89 alculations, we identify a transition from a closed-shell ground state to an open-shell ground state

90 t the heptazethrene derivative HZ-TIPS has a closed-shell ground state while its octazethrene analogu

91 The vast majority of such polymers present a closed-shell ground state, and, only recently, as the re

92 ication ANA-TFA(2+) and dianion ANA(2-) have closed-shell ground state, which can be explained by the

93 -shell character, whereas the dication has a closed-shell ground state.

94 tions for the four CB(11)Me(11) isomers give closed-shell ground-state electronic structures.

95 ir stability in terms of the synergy between closed shell, high electron affinity, and size and predi

96 H (4) produced from H abstraction as well as closed-shell HOCHCO (6) produced via consecutive H abstr

97 ose positions of an N-carbon atom N-electron closed-shell hydrocarbon where the matrix elements of th

98 The coupling is accomplished by merging the closed-shell hydrocupration of alkynes with the open-she

99 These nuclei owe their enhanced stability to closed shells in the structure of both protons and neutr

100 versus energy band gap (E(G)) for 69 binary closed-shell inorganic semiconductors and insulators rev

101 d and O...H-C hydrogen bonds are of the pure closed-shell interaction type.

102 an unexpected heptacoordinated, 18-electron closed-shell intermediate.

103 s were parametrized for neutral molecules or closed-shell ions due to architectural limitations.

104 The diradical dication possesses closed-shell (Kekule) resonance forms with 16 pai-electr

105 e report that benzyl radical addition to the closed-shell La2 @Ih -C80 forms a stable, open-shell mon

106 e been compared with DFT calculations on the closed-shell lanthanum and lutetium complexes that sugge

107 -phen(Ind))] is a U(IV) f (2) species with a closed-shell ligand.

108 While coupling Ln ions through closed-shell ligands is inherently weak due to the contr

109 t is energetically favored with respect to a closed-shell mechanism involving unconventional proton t

110 intermolecular bonding contacts between the closed-shell metal centres, Au-Au, on the molecular and

111 ysis mechanism provides a method to generate closed-shell, metalated nucleophiles under neutral condi

112 A valence tautomer of the closed-shell Mn(V)(O)(TBP8Cz) can be stabilized by the a

113 served for MO3- and correlated with a stable closed-shell MO3 neutral cluster.

114 ly shows the limitations of the conventional closed-shell model and aromaticity but also provides the

115 nergy of the elements) or of any other known closed-shell molecule or neutral transient species repor

116 ed by the y(0) value of 0.98 (y(0) = 0 for a closed-shell molecule, y(0) = 1 for pure diradical).

117 While NCIs have been studied extensively for closed-shell molecules and ions, very little is understo

118 done to understand the interactions between closed-shell molecules and liquid water.

119 ygenated species and hydrocarbons comprising closed-shell molecules and radicals.

120 They support uncharged, closed-shell molecules comprising H, C, N, O, F, S, Cl,

121 A proton shared between two closed-shell molecules, [A.H+.B], constitutes a ubiquito

122 ly good agreement with experimental data for closed-shell molecules, it fails to address multireferen

123 sely bound dicationic dimers formed from two closed-shell monomer units.

124 that essentially all interactions were of a closed shell nature and the hydrogen bond critical point

125 originates from a fine interplay between the closed-shell nature of the d states and relativistic eff

126 n an extensive dataset comprising 20 million closed-shell neutral and charged molecules, 13 million o

127 ized state were assigned to originate from a closed-shell Ni(IV)/Fe(II) state (Kulka-Peschke et al.

128 WO3 is found to be a closed-shell, nonplanar molecule with C3v symmetry.

129 ing direct evidence for the inertness of the closed-shell odd-sized Au(n)(-) clusters toward O(2).

130 Bi(n)(-) clusters are more reactive than the closed-shell odd-sized clusters, except Bi(18)(-), which

131 e siRNA molecules each encapsulated within a closed shell of a cationic-zwitterionic lipid bilayer, f

132 We find that the compound with a closed shell of cluster bonding electrons, Gd(Gd6CoI12),

133 of protons and/or neutrons (corresponding to closed shells of strongly bound nucleons) are particular

134 these molecules can be described as either a closed-shell or an open-shell structure on the basis of

135 ius, and the inner is that of the underlying closed-shell orbital.

136 Although various closed-shell organic molecules have been shown to behave

137 ridine[8]pyrrole, 1, that can exist at three closed-shell oxidation levels.

138 y dissociative adsorption of O(2) across the closed-shell oxide surface of La(2)O(3)(001).

139 idden reactions of triplet dioxygen with the closed shell oxorhenium(V) anions.

140 , the rapid cross-association of P* with the closed-shell P+ leads to the stacked pi-dimer cation P2*

141 dergoing potassium-mediated reduction to the closed-shell P-P bonded dimer K(2)5(2), which upon treat

142 Recently, a new stepwise closed-shell path has been proposed that circumvents the

143 the catalytic transformation, pointing to a closed-shell pathway with an enantiodetermining migrator

144 fast cycloadditions are due to a decrease in closed-shell Pauli repulsion between cycloaddition partn

145 Alternatively, stable closed-shell phenalenyl has tremendous potential as it c

146 ninate), highlighting the role of switchable closed-shell phenalenyl moiety for electron-transfer pro

147 In the present study, we have designed a closed-shell phenalenyl-based iron(III) complex, Fe(III)

148 ion by more than 20 kcal/mol relative to the closed-shell phenol form of the substrate.

149 The results presented herein on closed-shell photosensitizers suggest that the low rate

150 are very different from those of traditional closed-shell pi-conjugated systems, and thus they have m

151 display higher dielectric constant than the closed-shell polymers.

152 tochemical mechanisms generate radicals from closed-shell precursors under mild conditions.

153 ed reactions will be reached most readily by closed shell processes-concerted cycloadditions and sigm

154 are formed transiently and converted to the closed-shell products via intramolecular H-transfer and

155 with HOM yields measuring the corresponding closed-shell products.

156 intramolecular conversion of diradicals into closed-shell products.

157 ns (:PDI(2-)) and their tautomeric spin-zero closed-shell quinoid isomers (PDI(2-)).

158 llography and ESR spectroscopy confirm their closed-shell quinoidal ground state.

159 2-OS exhibited tunable ground states, with a closed-shell quinoidal structure for 1-CS and an open-sh

160 showed tunable ground states, varying from a closed-shell quinoidal structure for monomer, to a singl

161 al reactions are discussed and compared with closed-shell reactions such as pericyclic additions.

162 The comparison between closed-shell reactivity, which proceeds in a concerted m

163 Chemical bonding analyses show that the closed-shell ReB(6)(-) is doubly sigma- and pai-aromatic

164 be compared to previously described helical closed-shell receptors in which a window has been open,

165 nitude higher than that of the corresponding closed-shell regioisomer [1,2-b] IF.

166 d cycloadditions is also due to the trend in closed-shell repulsion in the cycloadducts.

167 The 2 ps ML-NAMD trajectories reveal that closed-shell repulsions block a 6n-conrotatory electrocy

168 ty two to six pK(a) units lower than that of closed-shell ribose.

169 "unsupported" imides [Ln=NR] of the smaller, closed-shell Sc(III), Lu(III), Y(III), and increasingly

170 o a local minimum for Sn-Sn, is a relatively closed-shell single-bond configuration where LP and LP a

171 rsystem crossing leads preferentially to the closed shell singlet zwitterion.

172 Z//CASSCF(16,14)/cc-pVTZ) predict that their closed-shell singlet ((1)A') ground states are lower in

173 The closed-shell singlet and triplet nitrene are separated b

174 re anticipated to be more closely related to closed-shell singlet arylnitrenium ions (Ar-NH(+)) than

175 low spin ferrous compound (S(Fe) = 0) with a closed-shell singlet bis(imino)pyridine dianion (S(PDI)

176 inglet diradical complex before it forms the closed-shell singlet C4a-hydroperoxyflavin intermediate

177 ave reactivity distinct from that of typical closed-shell singlet carbocations and, if appropriately

178 s, enabling the outer benzene rings to adapt closed-shell singlet Clar pi-sextet character.

179 The closed-shell singlet configuration ((1)A(1)) is the grou

180 tly higher in energy (>30 kcal/mol) than the closed-shell singlet configuration.

181 DFT calculations with closed-shell singlet configurations reproduce the observ

182 For the closed-shell singlet dimethylphosphinyl- and dimethylpho

183 cal reactions suggests that the cations have closed-shell singlet electronic ground states.

184 close-lying open-shell singlet, triplet, and closed-shell singlet electronic states.

185 bipyridine or diazabutadiene ligands, and a closed-shell singlet f(14) component.

186 NC, or BO) have been identified that have a closed-shell singlet ground state and are lower in energ

187 CASSCF calculations reveal a closed-shell singlet ground state for 4 with a considera

188 The cluster exhibits a diamagnetic, closed-shell singlet ground state with a valence-delocal

189 biradical in this study predicted to have a closed-shell singlet ground state, reacts significantly

190 ne, with CS(2) and NO indicate that it has a closed-shell singlet ground state, whereas reactions of

191 H(+)) and phenyl oxenium ions (Ph-O(+)) have closed-shell singlet ground states with large singlet-tr

192 phthyl, anthryl) included in this study have closed-shell singlet ground states.

193 sed Thiele hydrocarbon (p-phenylene bridged) closed-shell singlet is the ground state, whereas for th

194 No evidence was found for a closed-shell singlet nitrene intermediate, which was pre

195 activated reverse ISC to reform the reactive closed-shell singlet nitrene, which subsequently protona

196 N2 elimination leads to the formation of the closed-shell singlet nitrene.

197 erating a vibrationally hot, spin-conserving closed-shell singlet phenyl nitrenium ion ((1)2) that un

198 f all-silicon 1,3-cyclobutanediyls as stable closed-shell singlet species from the reversible reactio

199 somer may be regarded as a rather unreactive closed-shell singlet species with one localized N=P and

200 However, the closed-shell singlet state is the ground state for dimet

201 In general, the closed-shell singlet state of these intermediates usuall

202 ground state of these ions from the familiar closed-shell singlet state to a carbene-like triplet sta

203 The stability of the closed-shell singlet states in nitrenes is shown by Natu

204 rossing point (MECP) between the triplet and closed-shell singlet surfaces, which induce the direct f

205 In contrast to Thiele's hydrocarbon, a closed-shell singlet system, they show an appreciable po

206 -chemical calculations, [1](2-) represents a closed-shell singlet without any spin contamination.

207 tting and the formation of the corresponding closed-shell singlet, doubly Lewis base-stabilized bis(b

208 This orbital configuration leads to a closed-shell-singlet ground-state electron configuration

209 M is a (hetero)aromatic molecule and S is a closed-shell "solvent" atom or molecule.

210 neutral RhB(9) and IrB(9) are highly stable, closed shell species.

211 Here, we report the formation of large closed-shell species by interactions of well-known polyp

212 rather small reaction barrier as compared to closed-shell species for activating kinetically inert mo

213 el semiempirical QM methods for the neutral, closed-shell species in the ground state.

214 w reported that C(59)B(-), an electronically closed-shell species, is formed directly from pristine C

215 character and are therefore considered to be closed-shell species.

216 which includes singlet state diradicals and closed-shell species.

217 The folded closed-shell state can be converted back to the diradica

218 -body perturbation theory calculations, or a closed-shell state with a para-quinodimethane moiety in

219 ances along the same path corresponding to a closed-shell state with molecular orbital structure has

220 cal ground state with a thermally accessible closed-shell state.

221 We observe switching between open- and closed-shell states of a single molecule by changing its

222 are traditionally built around a sequence of closed-shell steps, such as oxidative addition, transmet

223 igand-centered radical character for 1 and a closed-shell structure for 2, in agreement with the redo

224 systems can be represented as a mixture of a closed-shell structure with one and a half bonds between

225 Amphiphilic molecules can form closed-shell structures that are determined by competing

226 alues have been obtained for a wide range of closed-shell substituents, measurements of analogous val

227 tron-chemical-electron) process to furnish a closed shell super-reducing photoreagent.

228 eness of gold chemistry applied to a rigidly closed shell system in an unconventional way.

229 rting an open-shell singlet diradical into a closed-shell system.

230 s, displays the bonding characteristics of a closed-shell system.

231 etween the open-shelled NCs and hypothetical closed-shell systems and that the open-shelled electroni

232 te strong ferromagnetic coupling, whereas in closed-shell systems antiferromagnetic coupling is usual

233 ical nature of the bonding of noble gases to closed-shell systems containing gold.

234 g with a proper QM theory, e.g., CCSD(T) for closed-shell systems, can close the accuracy gap between

235 The only available routes to the final closed-shell tetracyclic product imply rotations around

236 First, capsid protein polymerizes into closed shells; then, these precursors mature into larger

237 Here, a closed-shell thioxanthone-hydrogen anion species (3), wh

238 ed orbital transformation that interchanges "closed-shell" to "open-shell" descriptions.

239 rnative outcomes to those proceeding through closed-shell, two-electron mechanisms.

240 uK cannot undergo HO2 elimination to yield a closed-shell unsaturated hydrocarbon coproduct.

241 electron configuration on the preference for closed-shell versus triplet diradical dianions.

242 action chemistry than those seen for typical closed-shell vinyl cations.

243 chiometric M(2)O(5) clusters are found to be closed shell with large HOMO-LUMO gaps, and their electr

244 However, diffusion through these closed shells with pores <10 nm is often a slow process.

245 ifferences between the open-shell Dy(3+) and closed-shell Y(3+) complexes demonstrate that using esta

246 erenes Gd3N@C2n (2n = 82, 84), as modeled by closed-shell Y3N@C2n systems.

247 from the biradical 4, or involvement of the closed-shell zwitterionic state of alpha,3-didehydrotolu