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Structure electronique des complexes acide‐base de Lewis. I. Structure electronique et conformation moléculaire des molécules F 3 P·BH 3 et F 2 HP·BH 3
Author(s) -
Labarre J.F.,
Leibovici C.
Publication year - 1972
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060406
Subject(s) - chemistry , crystallography , stereochemistry
The electronic structure and preferred conformations of F 3 P·BH 3 and F 2 HP·BH 3 are investigated in the framework of the CNDO /2 approximation. In complete agreement with microwave data, the staggered conformations are predicted to be the most stable ones. The barriers to internal rotation are in good agreement with experimental values (F 3 P·BH 3 : calc. = 3.03 kcal/mole, exp. = 3.24 ± 0.15 kcal/mole; F 2 HP·BH 3 : calc. = 3.63 kcal/mole, exp. = 4.05 ± 0.45 kcal/mole) and a bicentric energy partitioning shows that the variations of the total energy are completely reflected by the only variation of the interaction energy between phosphorus and H atoms bonded to boron. The analysis of the electron densities reveals the importance of the 3 s (P) → 2 p x (B) transfer in the formation of the co‐ordination. Finally, the computed dipole moment value and direction agree with corresponding experimental data.