Ab-initio calculations were performed in the Density Functional Theory (DFT) approximation using the Linear Combination of Atomic Orbitals (LCAO) formalism. Then, the molecular orbitals were expanded in Gaussian Atomic Orbital (GAO) functions centred in the nuclei. ...
Single and double bonds in hydrocarbons have been classified into eight types according to the number of attached hydrogen atoms. Total HMO π energies, calculated in the usual way, have been found to be linear functions of the number of... ...
Radenković, Dependence of total π-electron energy on the number of non-bonding molecular orbitals. Monatsh. Chem. 135 , 765–772 (2004)I. Gutman, A. Stajković, S. Marković, P. Petković, Dependence of total π-electron energy of phenylenes on Kekulé structure count. J. Serb....
4) gross energy of elecerons in the outermost shell orbitals 价层轨道电子总能量5) number of bonding electron pairs 价成键电子对数 1. The Wade rule transformed can calculate the number of bonding electron pairs, which is the same as those from Tang Aoqing's topological formula. 推广后...
This method should be advantageous over FRAP (ferric reducing antioxidant power) since the redox chemistry of copper(II) -as opposed to that of chemically inert high-spin ferric ion having half-filled d-orbitals in its electronic configuration- should involve faster kinetics. The bis(neocuproine)...