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Gauche effect and PM3 calculation of open‐chain polyphosphorus hydrides
Author(s) -
Ding FuJiang,
Zhang LiangFu
Publication year - 1996
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/(sici)1097-461x(1996)60:5<1037::aid-qua10>3.0.co;2-4
Subject(s) - conformational isomerism , ab initio , chemistry , polar , computational chemistry , lone pair , chain (unit) , ab initio quantum chemistry methods , physics , molecule , quantum mechanics , organic chemistry
Abstract The geometries and the energies of conformers of P n H n + 2 ( n = 2−9) have been studied with PM3 method. To test the quality of the semiempirical results, ab initio calculations have been carried out on P 3 H 5 . All results of P 2 H 4 and P 3 H 5 with PM3 are consistent with the experimental and ab initio data. According to the analysis of P 3 H 5 and P 4 H 6 results, it is concluded that gauche interaction between adjacent lone electron pairs and gauche interaction between polar P‐H bond with adjacent polar P‐P bond are important for predicting the stable conformer of open‐chain phosphoanes. The calculations of P n H n + 2 ( n > 4) give further support to this conclusion. © 1996 John Wiley & Sons, Inc.