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The complexes of phenyl acetylene with HF, H 2 O, and NH 3 : An ab initio study
Author(s) -
Sapse A. M.,
Jain Duli C.
Publication year - 1988
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.560330202
Subject(s) - acetylene , ab initio , chemistry , basis set , molecular orbital , ab initio quantum chemistry methods , computational chemistry , gaussian orbital , crystallography , molecule , density functional theory , organic chemistry
Phenyl acetylene complexes with HF, H 2 O, and NH 3 are investigated with ab initio molecular orbital calculations using the 6‐31G Gaussian basis set. HF is found to form a π complex, whereas H 2 O and NH 3 form σ complexes. Observations of experimental spectroscopic shifts are rationalized.