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1 tained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5
3 induces the formation of new bonding (B) and antibonding (AB) orbitals, from which shakeup mechanisms
4 either lone pair donor ability (solvent) or antibonding acceptor ability (substituent) are shown to
5 s function, changing bonding interactions to antibonding and inverting the order of filling of molecu
6 , 1a and 1b, the HOMO is strongly M-Cl sigma antibonding and weakly M-M sigma bonding in character.
8 which derives from the character (bonding or antibonding) and occupancy of the delocalized pai-symmet
9 complexes based on the character (bonding or antibonding) and occupancy of the n-MOs in the tetratomi
10 O of the dimer dication 2(2+) is metal-metal antibonding, and its half-occupancy in 2+ results in len
14 b(1)) of water) excitations due to a bonding/antibonding (B/AB) interaction of Cu 3d levels with the
17 upling in the eg* set of orbitals, which are antibonding between the H 1s and the Ir dx2-y2 or dz2 or
18 ncipally of nonbonding nitrogen p orbital to antibonding C=N pi* orbital (pN-->pi*C=N or npi*) charac
20 ly strong s,p mixing can reverse the bonding/antibonding character of MOs: thus MO 2sigma(u) that is
21 tate depopulates an orbital with Fe-N(amido) antibonding character, causing metal-ligand bonds to con
22 ntitative orbital properties such as bonding/antibonding character, localization, and orbital energie
26 band is assigned as the transition from the antibonding combination of symmetrical N and aromatic or
27 f symmetrical N and aromatic orbitals to the antibonding combination of the antisymmetric N and aroma
29 e structure is a direct probe into the sigma-antibonding (d(z)(2)) and (d(x)(2)-d(y)(2)) orbitals who
30 latively large LUMO occupation numbers; this antibonding effect can be said to reduce the aromatic ch
32 the two electronegative CN ligands withdraw antibonding electron density from the bonding region.
36 large topological charge as a consequence of antibonding frustration between nearest neighbouring con
38 ractions in the unstable ideal CaAu(4)Bi are antibonding in character at E(F) but that their bonding
40 Bond softening by the p-d* (S-3p and Cu-3d) antibonding interaction coupled with dynamic off-centeri
42 gap band emerges upon Hg doping, through the antibonding interaction of Hg 6s and p orbitals of Te an
43 which induces a strong Co[bond]N(DMB) sigma-antibonding interaction, consistent with the experimenta
44 omine vacancy weakens the adjacent Tl s-Br p antibonding interaction, driving the shallow-to-deep def
46 functional theory calculations showed large antibonding interactions at the Fermi level for both KNi
50 ferred to the nitrogen 2s orbital (2.2%) via antibonding interactions with singly occupied metal d(x(
51 y Fe(dz2)) is strongly stabilized by reduced antibonding interactions with the carbene sigma-donor li
55 energy of the system, and the filling of the antibonding levels of the O2 molecule, which is stabiliz
57 the carbon-substituent bond and the occupied antibonding linear combination of the radical centers.
58 --> Psi(g) transition involving bonding and antibonding linear combinations of delocalized dioxolene
59 ecular orbital (HOMO) incorporates the sigma antibonding molecular orbital of hydrogen, allowing the
61 energy gap between the Fe-NO pi-bonding and antibonding molecular orbitals relative to the exchange
62 ulate the energies of the Fe=O sigma- and pi-antibonding molecular orbitals, causing the observed spe
63 ated by, for instance, occupancy of M-O pai* antibonding MOs, the exceptionally weak V=O bond in [((P
64 stigations reveal large contributions of the antibonding n*-orbital of the [SCP](-) ligand to the LUM
66 ese materials (e.g., Pb, Sb, and Bi) and the antibonding nature of valence and/or conduction bands.
68 ur bonding molecular orbitals and leave four antibonding ones entirely empty, leading to an extensive
69 e oxygen (O(i-1)) of a peptide bond over the antibonding orbital (pi*) of C(i)=O(i) of the subsequent
70 e oxygen (O(i-1)) of a peptide bond over the antibonding orbital (pi*) of the carbonyl group (C(i)=O(
71 elocalization [from carbonyl (O(i-1)) to the antibonding orbital (pi*) of the triazolium motif on res
72 nes mix to give a high-energy in-plane sigma-antibonding orbital as the highest occupied molecular or
73 the lone pairs on the ring heteroatom to the antibonding orbital between the anomeric carbon and its
74 ling between the plasmonic mode and the H(2) antibonding orbital due to proton delocalization or zero
75 ixing of the nitrogen lone pair with the C-I antibonding orbital increases the paramagnetic deshieldi
76 jugation of the nitrogen atom lone pair into antibonding orbital interactions between phosphorus and
77 the terminal oxygen and adjacent unfilled CC antibonding orbital is demonstrated by NBO second-order
79 s are shown to inject hot electrons into the antibonding orbital of H(2), thereby inducing H(2) disso
80 from the strong pi back-bonding into the pi antibonding orbital of NO, which shifts significant char
81 offered a sufficient energy to populate the antibonding orbital of O2 as illustrated by in situ X-ra
83 n atom of the spiroketal ring (n(O)) and the antibonding orbital of the carbonyl group (pai*(C=O)).
84 n one of two iodine atoms, the sigma*(Rh-Rh) antibonding orbital of the metal complex acting as an ac
85 epair (n(p)) of O4' and the sigma* (C4'-H4') antibonding orbital owing to polarization of the 3'-hydr
86 ta E(N*) proved to be related to the bonding/antibonding orbital population and regulating the scalin
87 n is apparently transferred to the sigma(CH) antibonding orbital, and small signals are observed from
89 e nitrogen, electrons are located in the pi* antibonding orbital, making them less accessible for CO2
96 idered multicenter "hyperbonding" (lone-pair-antibonding-orbital) interactions elucidates not only th
97 s on the silver surface act to populate O(2) antibonding orbitals and so form a transient negative-io
98 DFT calculations suggest that the filling of antibonding orbitals and the influence of the crystal fi
100 The presence of multiple lone pairs and antibonding orbitals around the phosphorus atom leads to
103 occupied nonbonding oxygen orbitals and the antibonding orbitals of the phosphetane backbone, facili
105 's ability to properly populate such valence antibonding orbitals within electronic structure calcula
106 reduction (through addition of electrons to antibonding orbitals) and by unpairing of the bonding el
107 ns weaken C-C bonds through back-donation to antibonding orbitals, but such configurations cannot for
108 r orbitals of the radical precursors are O-O antibonding orbitals, facilitating the destabilization o
109 y from the aluminum cation moves into ligand antibonding orbitals, has not previously been considered
110 s of ortho-diiodobenzene through overlapping antibonding orbitals, in contrast to the cases of para-d
111 e given the high d-electron count would fill antibonding orbitals, making these species high in energ
116 ge donated from the potassium atoms occupies antibonding pai orbitals of the SWCNTs, weakening their
117 shapes, and spatial localization) of valence antibonding pai* and sigma* orbitals play key roles in a
118 that the hot carriers are transferred to the antibonding (pai*) orbitals of O(2) strongly hybridized
119 ociative states with formal occupation of an antibonding Pd-centered 4d(x(2))(-y(2)) orbital is suppr
120 thereby facilitating n-backdonation from the antibonding peroxo n*(O-O) orbital and increasing its st
123 ctions that destabilize the resultant filled antibonding pi* orbitals of the (S2(-))2 fragment relati
124 ansfer from the formally Co(II) ion into the antibonding pi-SOMO of the metal-bound py-DTDA bridging
125 n the differential excitation of bonding and antibonding plasmon modes for a system composed of two c
126 the 2p x/y orbitals of the doped oxygen make antibonding possible with the 6p x/y orbitals of surroun
127 pling, which is dominated by the bonding and antibonding resonances of the Born-Kuhn type resonators,
128 plex [Rh(N){N(CHCHPtBu2)2}] is located in an antibonding Rh-N pi* bond involving the nitrido moiety,
129 l theory investigations of the nature of the antibonding S-alkyl and S-aryl orbitals of the starting
130 bene carbon in the s-Z rotamer of 13 and the antibonding sigma orbital between sulfur and the neighbo
131 rlap of the H-bonding sigma orbital with the antibonding sigma orbitals of the vicinal C-H bonds.
132 lone pair (n) of a (thio)amide donor and the antibonding sigma* orbital of an acceptor thiophene or s
133 l excitation of the disulfide group into the antibonding sigma* orbital, leading to significant elong
135 of the endocyclic oxygen lone pair into the antibonding sigma*((C-X)) orbital or the minimization of
136 between the lone pair (n(p)) of O3' and the antibonding (sigma) orbital of the C4'-H4' group, and th
138 in the overlapping orbitals form bonding and antibonding states along the shortest Ru-Pb direction at
139 nd with electron backdonation from Pd to C-H antibonding states and the formation of tight three-cent
140 ory calculations reveal that the presence of antibonding states below the Fermi level, especially in
141 he energy difference between the bonding and antibonding states formed by the coherent superposition
142 ital Hamilton population analysis shows that antibonding states generated just below the Fermi level
143 work in L1(0)-PtMM' due to the less occupied antibonding states induced by high d-band positions of M
144 d) and Te(5p) orbitals was found to generate antibonding states just below the Fermi level in the ele
147 atoms lower the contribution of Sn 5s-Te 5p antibonding states to the L-band, thereby reducing its e
148 st that the Ag-I polyhedron enables extended antibonding states to weaken the chemical bonding, foste
149 -valent Ge leads to larger population of the antibonding states within the dimers and, thus, to dimer
150 weaker Cu-O bonds, with a lower 1s -> 4p(z) antibonding transition and higher 4p -> 1s bonding trans
151 R(3)S(0) radical is a ((2)E) state with its antibonding unpaired electron in an orbital doublet, whi
152 bital (LUMO) associated with the C-N bond is antibonding, while the corresponding LUMO in the bridge