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Structure and Stability of XNP and NPX, X = H + , CH 3 + , O, F +
Author(s) -
Ou MingChiu,
Chu SanYan
Publication year - 1994
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199400093
Subject(s) - chemistry , triatomic molecule , ab initio , lone pair , ab initio quantum chemistry methods , hartree–fock method , molecule , crystallography , computational chemistry , bond energy , basis set , bond length , molecular geometry , atomic physics , crystal structure , density functional theory , organic chemistry , physics
The bonding in a triatomic molecule XNP and its isomer NPX with X = H + CH 3 + , O and F + was investigated with ab initio molecular orbital calculation using a 6‐31G** basis set at Hartree‐Fock and MP4(sdtq) level. The bonding comparison is based on interaction between NP and X for the two structures. The result that NPX is less stable than XNP is rationalized according to greater promotion energy required for the lone pair of phosphorus in NP to form the P‐X bond than for that of nitrogen to form the N‐X bond. This a energy contribution is counterbalanced by the π energy contribution to a varying extent depending on X.