Interrelation Between H-Bond and Pi-Electron Delocalization
β Scribed by Lucjan Sobczyk; Slawomir Janusz Grabowski; Tadeusz Marek Krygowski
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
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β¦ Synopsis
Abstract
For Abstract see ChemInform Abstract in Full Text.
π SIMILAR VOLUMES
For a series of compounds with N-C or N-N bonds, the CNDO/S parameterized calculations for Q", the electronic charge density on the nitrogen atom, and m bond orders P" provide evidence for the simultaneous dependence of the -N chemical shift on both of these parameters. The multilinear regressions o
Single electron wavefunction of a vacancy in diamond lattice has been calculated in different symmetric configurations of the nearest neighbor (NN) atoms. We used ab initio density functional theory (DFT) and unrestricted Hartree-Fock (UHF) cluster methods. The variation of electron or spin localiza