ライフサイエンスコーパス: open-shell

1 The open-shell 2-OS also exhibited a large two-photon absorp

2 The stabilization of these open-shell Al-Mg clusters is proposed to originate from

3 H surfaces may even allow the preparation of open-shell alkyl radical dimers (and possibly polymers)

4 The open-shell benzoylnitrene radical anion, readily generat

5 pi-conjugated systems with low band gap and open-shell biradical character.

6 ed-shell quinoidal structure for 1-CS and an open-shell biradical form for 2-OS.

7 osed shell (formally Ti(IV) enolates) and an open shell, biradical, singlet (formally Ti(III) enolate

8 Recent advances in open-shell biradicaloids have shown that the number of a

9 The use of a molecular open-shell cation is presented here as a possible reacti

10 he gas phase even for the charge states with open shell character.

11 nthracene framework that exhibits pronounced open-shell character yet possesses remarkable stability.

12 tant atom and product diatomic molecule have open-shell character, which introduces the intriguing co

13 Buk2 folds like an open-shelled clam, with each of the two domains represen

14 clusters and the spin-allowed reactions with open-shell clusters to give singlet [M(x)(+)...O2(2-)](-

15 ence on the existence of unexpectedly stable open-shell clusters, which are more stable than their cl

16 Using the example of open-shell complexes derived from platinum and a 1,4-ter

17 ctrons, corresponding to a Pr (4f(2) 6s(1) ) open-shell configuration.

18 Such highly open-shell configurations are labeled as hyper open-shel

19 take into account, whenever possible, hyper open-shell configurations as well.

20 g the recent decades, it has been shown that open-shell coordination compounds may exhibit intramolec

21 This recognition of sugar derivatives by open-shell CTV-based host compounds is unprecedented and

22 ations, whereas ferromagnetic order requires open-shell d(n) configurations with unpaired electrons.

23 l gold nanosphere oligomers, corroborated by open-shell density functional theory calculations.

24 ossbauer spectroscopy, magnetochemistry, and open-shell density functional theory.

25 ganic systems, such as those with the highly open-shell diiron active sites.

26 underlying magnetic coupling in closed- and open-shell dinuclear complexes is described using a pert

27 onic structure combining singlet carbene and open-shell diradical features.

28 The resulting .OOH of the open-shell diradical pair is placed in an optimal positi

29 oaromatic nature that evolves aromaticity in open-shell diradical resonance structures.

30 -state electronic structure of 1(+) to be an open-shell diradical singlet state with antiferromagneti

31 s exist molecules that by design can support open-shell diradical structures.

32 a conical intersection have closed-shell and open-shell dominant configurations correlating with the

33 of novel chemoselective transformations via open-shell electron pathways.

34 Open-shell electronic configurations facilitate strong f

35 en-shell configurations are labeled as hyper open-shell electronic configurations in this work and ar

36 cts by attaching an odd number of addends to open-shell EMFs (such as Sc3 C2 @Ih -C80 ) whereas an ev

37 nd subsequent functionalization furnishes an open-shell Fe-diazenido complex.

38 ate energetics that usually assumes ordinary open shells for single-centered radicals needs modificat

39 loids with stable coexisting close-shell and open-shell forms exhibit unconventional self-doping beha

40 sible to investigate triangulene and related open-shell fragments at the single-molecule level.

41 ts show thermally activated behavior for the open-shell gold complexes, with room temperature conduct

42 These open-shell host compounds were then tested in the recogn

43 ,1-no]tetraphene, the first helically chiral open-shell hydrocarbon, in which one benzene ring is fus

44 t the pyramidal inversion barriers for these open-shell intermediates are on the order of approximate

45 Studies of the electronic structure support open-shell intermediates, a deviation from traditional s

46 Open-shell iron and cobalt alkyl complexes have been syn

47 rge-separated species with a radical anionic open-shell ligand, [((t-BuArO)3tacn)UIV(eta2-NNCPh2)] (2

48 plex provides a highly unusual example of an open-shell metal complex that binds dihydrogen as a liga

49 II) tetramesitylporphyrin (NiTMP), like many open-shell metalloporphyrins, relaxes rapidly through mu

50 f Lewis and Bronsted acids, resulting in the open-shell Mn(IV)(O)(TBP8Cz(*+)):LA (LA = Zn(II), B(C6F5

51 The study of open-shell molecules has been rekindled in recent years

52 Neutral open-shell molecules, in which spin density is delocaliz

53 he closed-shell La2 @Ih -C80 forms a stable, open-shell monoadduct instead of the anticipated closed-

54 the Ta(V) hydrazido chloride 1 generates the open-shell, mononuclear Ta(IV) hydrazido complex 2, whic

55 Fully optimized unrestricted open-shell MP2 calculations for the lowest-energy triple

56 and selective for epoxidation because of the open-shell nature of their electronic structure.

57 l organic mixed-valence compounds due to the open-shell nature of their electronic structure.

58 report the synthesis and characterization of open-shell octairon clusters supported by two heptaamine

59 rs of numerous hydrolytic enzymes due to the open shell of boron, which allows it to expand from a tr

60 ns in this work and are compared to ordinary open-shell or closed-shell electronic configurations.

61 Chichibabin's hydrocarbon as a classical open-shell PAH has been investigated for a long time.

62 Open-shell phenalenyl chemistry has widely been explored

63 Open-shell phenalenyl chemistry started more than half a

64 e, we have explored another new direction of open-shell phenalenyl chemistry toward transition metal-

65 te of the methoxyphenylcarbene will resemble open-shell phenylnitrene, which is known to undergo ring

66 y of such non-Kekule hydrocarbons results in open-shell pi-conjugated graphene fragments that give ri

67 Stable open-shell polycyclic aromatic hydrocarbons (PAHs) are o

68 ike 1S(2)1P(6) electron configuration to the open-shell radical 1S(2)1P(5) and diradical 1S(2)1P(4) c

69 The stability of the open-shell radical is derived from the basicity of the t

70 The interactions between open-shell radical species and liquid-phase cloud drople

71 This prevents immediate formation of open-shell (radical) intermediates from the amine upon l

72 ic fragments include unique closed-shell and open-shell (radical) products.

73 have afforded "heavy atom" radicals, neutral open-shell (S = 1/2) molecular species containing heavy

74 Reactions proceeding through open-shell, single-electron pathways offer attractive al

75 2)(d)() structure and possessing a low-lying open shell singlet state.

76 rate single-electron transfer to generate an open-shell singlet "nitrene-substrate radical, ligand ra

77 tions found F(10)(2-), for example, to be an open-shell singlet (<S(2)> approximately 1), with electr

78 nd a small negative charge on Ca and (ii) an open-shell singlet (biradical) at intermediate approach

79 ter in the doubly oxidized ground state: the open-shell singlet (S2 = 0.989) is 3.8 kcal/mol more sta

80 fulven-6-one (13) either concertedly or via open-shell singlet 6-oxocyclohexa-2,4-dienylidene (18).

81 The open-shell singlet and triplet "carbocations" described

82 ing ring-closure (through a MECP between the open-shell singlet and triplet surfaces) or carbon-carbo

83 ogressions in the X(3B) ground state and the open-shell singlet b (1B) state arise from the change in

84 Polycyclic aromatic hydrocarbons with an open-shell singlet biradical ground state are of fundame

85 -TIPS with a smaller energy gap exists as an open-shell singlet biradical with a large measured birad

86 Calculated reaction barriers for an open-shell singlet biradical-mediated stepwise [1,5] sig

87 The Group 15 open-shell singlet biradicaloid [P(mu-NTer)]2 (Ter=2,6-b

88 and, to our knowledge, no other examples of open-shell singlet carbocations.

89 For certain donor-acceptor frameworks, an open-shell singlet configuration is the computed ground

90 Open-shell singlet configurations ((1)A(2), (1)B(1), (1)

91 le diisonitriles, even the catenation of two open-shell singlet cyclopentane-1,3-diyls is achieved.

92 species thermally equilibrate, reforming the open-shell singlet cyclopentanediyl.

93 m ions, but spectroscopic evidence favors an open-shell singlet diradical assignment for the observed

94 x undergoes intersystem crossing to form the open-shell singlet diradical complex before it forms the

95 nonacene skeleton, effectively converting an open-shell singlet diradical into a closed-shell system.

96 anisms and offer a new strategy to stabilize open-shell singlet diradicals.

97 ground-state wave function that has both an open-shell singlet f(13)(pi*)(1), where pi* is the lowes

98 l occupancy (i.e., intermediate valence) and open-shell singlet formation are established for a varie

99 The reactivities of open-shell singlet oxyallyls (1)9a-e determine the produ

100 Support for an open-shell singlet species was obtained by spectroscopic

101 If a biradical intermediate, such as the open-shell singlet state of alpha,3-didehydrotoluene (4)

102 is reaction occurs preferentially through an open-shell singlet transition state: iron donates electr

103 rned by the ground triplet state because the open-shell singlet with the unpaired electrons localized

104 nium ions have low-energy open-shell states (open-shell singlet, triplet) due to stabilization of a p

105 to generate an intermediate with close-lying open-shell singlet, triplet, and closed-shell singlet el

106 e of the terminal form of this complex is an open-shell singlet, with two antiferromagnetically coupl

107 en-shell triplet diradical with a very small open-shell singlet-triplet energy gap that is indicative

108 hose ground states are multiconfigurational, open-shell singlets in which ytterbium is intermediate v

109 he first conformational photoswitching of an open-shell species.

110 r, which is also a unique observation for an open-shell species.

111 ible one-electron reduction, suggesting that open-shell stannylidyne complexes might be accessible us

112 two-step chemical procedure to preserve the open-shell state and hence the electroactivity of the ni

113 l as it can be utilized to create an in situ open-shell state by external spin injection.

114 bstituted phenyloxenium ions have low-energy open-shell states (open-shell singlet, triplet) due to s

115 The hyper open-shell states considered in this work are especially

116 The requisite intersystem crossing in the open-shell structure is accompanied by structural reorga

117 be described as either a closed-shell or an open-shell structure on the basis of their molecular siz

118 etween the central and terminal atoms and an open-shell structure with a single bond and two lone ele

119 nic structure and the NMR chemical shifts in open-shell systems, including the ruthenium-based metall

120 ree benzene rings and belong to the class of open-shell systems.

121 ingle-electron oxidation affords a transient open-shell terminal phosphide cation with significant sp

122 ing the scaffold protein was excluded, large open shells that did not attain icosahedral structure we

123 An open-shell transition metal like iron or copper is emplo

124 rast to the digallenes, addition involves an open-shell transition state consistent with the higher s

125 Computations are consistent with an open-shell triplet diradical with a very small open-shel

126 oach (UBLYP) with a 6-31G* basis set for the open-shell triplet states of the reactants, products, an