ライフサイエンスコーパス: antibonding

1 tained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5

2 on intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals.

3 either lone pair donor ability (solvent) or antibonding acceptor ability (substituent) are shown to

4 s function, changing bonding interactions to antibonding and inverting the order of filling of molecu

5 , 1a and 1b, the HOMO is strongly M-Cl sigma antibonding and weakly M-M sigma bonding in character.

6 O of the dimer dication 2(2+) is metal-metal antibonding, and its half-occupancy in 2+ results in len

7 tuent motion apparently arise from increased antibonding aromatic electron density.

8 e N2 2s2s sigma* orbital, which becomes less antibonding as the N-N bond is weakened and broken.

9 Orbital crossings, involving an antibonding, b(1), combination of lone-pair MOs, occur i

10 Crossing between an antibonding, b(1g) combination of carbon lone-pair orbit

11 ncipally of nonbonding nitrogen p orbital to antibonding C=N pi* orbital (pN-->pi*C=N or npi*) charac

12 e endohedral metals into C-C bonding and C-H antibonding cage molecular orbitals.

13 ly strong s,p mixing can reverse the bonding/antibonding character of MOs: thus MO 2sigma(u) that is

14 behavior, and is facilitated by the induced antibonding character.

15 uble bond, caused by an increase of its pig* antibonding character.

16 band is assigned as the transition from the antibonding combination of symmetrical N and aromatic or

17 f symmetrical N and aromatic orbitals to the antibonding combination of the antisymmetric N and aroma

18 e chromium d orbitals, producing bonding and antibonding combinations.

19 e structure is a direct probe into the sigma-antibonding (d(z)(2)) and (d(x)(2)-d(y)(2)) orbitals who

20 latively large LUMO occupation numbers; this antibonding effect can be said to reduce the aromatic ch

21 Both of these antibonding effects increase with increasing negative ch

22 Electronically degenerate Mn(III) has antibonding electronic configuration e(g)(1) which impar

23 st-neighbor, C-C interactions in (CO)(4) are antibonding in b(2g), but bonding in a(2u).

24 ractions in the unstable ideal CaAu(4)Bi are antibonding in character at E(F) but that their bonding

25 trihalides and trichalcogenides is actually antibonding in N(3)(7)(-).

26 which induces a strong Co[bond]N(DMB) sigma-antibonding interaction, consistent with the experimenta

27 the ground state and modify metal-metal and antibonding interactions across the cluster.

28 ferred to the nitrogen 2s orbital (2.2%) via antibonding interactions with singly occupied metal d(x(

29 y Fe(dz2)) is strongly stabilized by reduced antibonding interactions with the carbene sigma-donor li

30 ated destabilization of axial sigma* and pi* antibonding interactions.

31 energy of the system, and the filling of the antibonding levels of the O2 molecule, which is stabiliz

32 isq- ligands to form a unique HOMO while the antibonding linear combination forms a unique LUMO.

33 the carbon-substituent bond and the occupied antibonding linear combination of the radical centers.

34 --> Psi(g) transition involving bonding and antibonding linear combinations of delocalized dioxolene

35 ecular orbital (HOMO) incorporates the sigma antibonding molecular orbital of hydrogen, allowing the

36 Besides the known pi* antibonding molecular orbitals of the carbon-atom framew

37 energy gap between the Fe-NO pi-bonding and antibonding molecular orbitals relative to the exchange

38 ulate the energies of the Fe=O sigma- and pi-antibonding molecular orbitals, causing the observed spe

39 a result of the electron populations in the antibonding NO orbitals of NO < RNO < HNO complexes.

40 ur bonding molecular orbitals and leave four antibonding ones entirely empty, leading to an extensive

41 e oxygen (O(i-1)) of a peptide bond over the antibonding orbital (pi*) of C(i)=O(i) of the subsequent

42 e oxygen (O(i-1)) of a peptide bond over the antibonding orbital (pi*) of the carbonyl group (C(i)=O(

43 elocalization [from carbonyl (O(i-1)) to the antibonding orbital (pi*) of the triazolium motif on res

44 the lone pairs on the ring heteroatom to the antibonding orbital between the anomeric carbon and its

45 ixing of the nitrogen lone pair with the C-I antibonding orbital increases the paramagnetic deshieldi

46 the terminal oxygen and adjacent unfilled CC antibonding orbital is demonstrated by NBO second-order

47 ly detectable, indicating that the sigma(CH) antibonding orbital is not activated.

48 from the strong pi back-bonding into the pi antibonding orbital of NO, which shifts significant char

49 offered a sufficient energy to populate the antibonding orbital of O2 as illustrated by in situ X-ra

50 s of electrons on water oxygen atoms and the antibonding orbital of the BPL carbonyl group.

51 n one of two iodine atoms, the sigma*(Rh-Rh) antibonding orbital of the metal complex acting as an ac

52 epair (n(p)) of O4' and the sigma* (C4'-H4') antibonding orbital owing to polarization of the 3'-hydr

53 n is apparently transferred to the sigma(CH) antibonding orbital, and small signals are observed from

54 e nitrogen, electrons are located in the pi* antibonding orbital, making them less accessible for CO2

55 tes its electron density into the C-H bond's antibonding orbital.

56 ation of the nitrogen lone pair into the C-H antibonding orbital.

57 h the electron apparently entering the pi*CN antibonding orbital.

58 t requires placing a pair of electrons in an antibonding orbital.

59 nt with removing an electron from the N-N pi antibonding orbital.

60 d arise via electron back-donation to the CO antibonding orbital.

61 s on the silver surface act to populate O(2) antibonding orbitals and so form a transient negative-io

62 DFT calculations suggest that the filling of antibonding orbitals and the influence of the crystal fi

63 ndergoing cleavage and this with the two C-O antibonding orbitals anti oriented.

64 The presence of multiple lone pairs and antibonding orbitals around the phosphorus atom leads to

65 let cluster through filling of the spin down antibonding orbitals on triplet oxygen.

66 ns weaken C-C bonds through back-donation to antibonding orbitals, but such configurations cannot for

67 y from the aluminum cation moves into ligand antibonding orbitals, has not previously been considered

68 s of ortho-diiodobenzene through overlapping antibonding orbitals, in contrast to the cases of para-d

69 e given the high d-electron count would fill antibonding orbitals, making these species high in energ

70 ding strengths via perturbations of carbonyl antibonding orbitals.

71 he lone pairs of sulfur with the sigma (C-H) antibonding orbitals.

72 e pairs on the O(ester) atoms and P-O(ester) antibonding orbitals.

73 are enhanced, consistent with populating an antibonding pi orbital centered on the ring.

74 tron density from the Nb d-orbitals into the antibonding pi system of the arene ligands.

75 ctions that destabilize the resultant filled antibonding pi* orbitals of the (S2(-))2 fragment relati

76 ansfer from the formally Co(II) ion into the antibonding pi-SOMO of the metal-bound py-DTDA bridging

77 the 2p x/y orbitals of the doped oxygen make antibonding possible with the 6p x/y orbitals of surroun

78 pling, which is dominated by the bonding and antibonding resonances of the Born-Kuhn type resonators,

79 plex [Rh(N){N(CHCHPtBu2)2}] is located in an antibonding Rh-N pi* bond involving the nitrido moiety,

80 l theory investigations of the nature of the antibonding S-alkyl and S-aryl orbitals of the starting

81 bene carbon in the s-Z rotamer of 13 and the antibonding sigma orbital between sulfur and the neighbo

82 rlap of the H-bonding sigma orbital with the antibonding sigma orbitals of the vicinal C-H bonds.

83 lone pair (n) of a (thio)amide donor and the antibonding sigma* orbital of an acceptor thiophene or s

84 between the lone pair (n(p)) of O3' and the antibonding (sigma) orbital of the C4'-H4' group, and th

85 The key is to bring down the H antibonding state to the conduction band minimum as the

86 in the overlapping orbitals form bonding and antibonding states along the shortest Ru-Pb direction at

87 nd with electron backdonation from Pd to C-H antibonding states and the formation of tight three-cent

88 he energy difference between the bonding and antibonding states formed by the coherent superposition

89 -valent Ge leads to larger population of the antibonding states within the dimers and, thus, to dimer

90 bital (LUMO) associated with the C-N bond is antibonding, while the corresponding LUMO in the bridge

91 t is pi-bonding with respect to Fe-NO and pi-antibonding with respect to N-O.

92 highest energy orbital of the three is sigma-antibonding with respect to the entire FeNO unit.