bond orders 是键级，键序的意思 比如：The bond orders , net charges and the composition of molecular orbitals are calculated for the simplified ca3co409 model 简化的caco4o9模型的键级、净电荷和分子轨道组成可用相同的方法进行计算。键级的计算用共振来考虑是最简单的。很明显，碳酸根中3个...
Fig. 3: Real-space pseudopotential DFT calculations for the breaking of the dative bond in CO-FePc with a Cu tip. a Schematic showing the interaction of the Cu tip with the CO-FePc complex on Cu(111) (Cu: yellow; C: black; O: red; Fe: brown). The red arrow indicates the attrac...
the hydrolytically most labile linkages are those between a 3′-O-linked pyrimidine and 5′-O-linkedpurine nucleoside[13,14]. Not all such linkages are, however, exceptionally labile. Some 5′-NPypNPu-3′ bonds are cleaved one order of magnitude slower and some one order of magnitude faster...
[CoIII2O4CoIV–OO/CoIII(CH3CO2)mono]− is predicted to have smaller 59Co hfs on the order of 15–22 G (Table 2) because of the larger spin density localization on the –OO superoxo fragment. This is an end-on peroxo intermediate, while the attempts to produce side-on peroxide ...
2a, b), we fixed the wavenumber of the mid-IR laser to 1745 cm−1, corresponding to the C=O stretch vibration in the oil sample. We first characterized the dependence of RI variation on the mid-IR pump laser power, as shown in Fig. 2a. A clear linear relation exists between ...
Molecular structure, enthalpies of formation and dissociation energies of the O – N bond for a number of aliphatic nitrates and nitrites The optimal conformations of nitrates and nitrites of aliphatic alcohols C 1 -C 4 , as well as radicals formed during homolytic cleavage of O-NO 2 and O-...
mol=Chem.MolFromMolBlock(mb) ...:mol.GetBondWithIdx(3).SetBondDir(Chem.BondDir.BEGINWEDGE)# Make sure there's a bond dir...:o=Chem.BondWedgingParameters() ...:o.wedgeTwoBondsIfPossible=True...:Chem.WedgeMolBonds(mol,mol.GetConformer(),o) ...:mol.Debug()Atoms:08Ochg:0deg:1...
Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZnNbO(PZN) Full three-dimensional diffuse neutron scattering data have been recorded from a single crystal of Pb(ZnNb)O(PZN) at 300 K using the time-of-flight Laue te... TR Welberry,MJ Gutmann,H...
Interaction of:SiH 2 with methanol has been examined with ab initio Hartree-Fock (HF) and Mller-Plesset second- and fourth-order perturbation (MP2 and MP4) calculations. Structures and energies for two reaction paths leading to activations of the CH 3 O H and CH 3 OH bonds by SiH 2 ar...
The geometries created at the B3LYP/6–311 + + G(2d,2p) level of theory were used for NBO analysis. In the tautomerization of 2HPhAZ and its mercapto analogue 2-(2-Mercaptophenyl)-1-azaazulene (2MPhAZ), it has been found that the O(S)-C sigma bond is weak due to nO...