Premium
Molecular structure and polarity of the C 3 NH carbene
Author(s) -
Da Silva João Bosco P.,
Ramos Mozart N.
Publication year - 1992
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.560430205
Subject(s) - bent molecular geometry , polarity (international relations) , carbene , ab initio , singlet state , chemistry , computational chemistry , ab initio quantum chemistry methods , gaussian orbital , linear molecular geometry , crystallography , molecular physics , atomic physics , molecule , physics , organic chemistry , excited state , biochemistry , cell , catalysis
Ab initio MP 2/4‐31 G ** calculations indicate that the most stable form of C 3 NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C 3 NH. MP 2/4‐31 G ** calculations predict a difference of polarity between linear and bent structures of 0.8 D .