Comprehensive DFT study on molecular structures of Lewisites in support of the Chemical Weapons Convention
H Saeidian, M Sahandi - Journal of Molecular Structure, 2015 - Elsevier
The structure of all of Lewisite's stereoisomers has been examined by B3LYP/6–311++ G
(3df, 3pd) calculations. The geometry analysis for trans Lewisite L 1–1 shows that the
calculated bond angles, bond distances and dipole moment have a satisfactory relation
compared with experimental values. HOMO-LUMO analysis of Lewisites reveals that L 1–2
and L 3–7 have the maximum and minimum electrophilicity index, respectively. The
calculated chemical shifts were compared with experimental data, showing a very good …
(3df, 3pd) calculations. The geometry analysis for trans Lewisite L 1–1 shows that the
calculated bond angles, bond distances and dipole moment have a satisfactory relation
compared with experimental values. HOMO-LUMO analysis of Lewisites reveals that L 1–2
and L 3–7 have the maximum and minimum electrophilicity index, respectively. The
calculated chemical shifts were compared with experimental data, showing a very good …
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