Analyse conformationnelle et structure électronique de la phosphinodifluorophosphine, PH2-PF2
作者： Marie-Chantal Bach , François Crasnier , Jean-François Labarre , Claude Leibovici
DOI: 10.1016/0022-2860(72)87004-2
关键词: Chemistry 、 Crystallography 、 Energy partitioning 、 Microwave 、 Total energy 、 Physical chemistry 、 Electronic structure 、 CNDO/2
摘要: Abstract The electronic structure and conformational analysis of H 2 P-PF are investigated within the framework CNDO/2 approximation. Preferred gauche (θ = 65°) trans 180°) conformations predicted, latter being only actual one (ΔG° 4.5 kcal mole −1 ), in perfect agreement with microwave data. Bicentric energy partitioning shows that variations total
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