ライフサイエンスコーパス: closed-shell

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

34 0.989) is 3.8 kcal/mol more stable than the closed-shell dication.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

89 intramolecular conversion of diradicals into closed-shell products.

90 2-OS exhibited tunable ground states, with a closed-shell quinoidal structure for 1-CS and an open-sh

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

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

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

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

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

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

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

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

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

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

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

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

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

104 For the closed-shell singlet dimethylphosphinyl- and dimethylpho

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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