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The effect of including polarization functions on the geometrical parameters calculated for benzene, fluorobenzene and cyanobenzene
Author(s) -
Bock Charles W.,
Trachtman Mendel,
George Philip
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060612
Subject(s) - fluorobenzene , chemistry , flattening , bond length , basis set , ring (chemistry) , benzene , molecular geometry , distortion (music) , mindo , computational chemistry , molecular physics , molecule , crystallography , physics , crystal structure , density functional theory , amplifier , optoelectronics , organic chemistry , cmos , astronomy
The geometrical parameters for benzene, fluorobenzene, and cyanobenzene have been calculated using the 6–31G*(5D) and 6–31G** basis sets, and, in addition, the 6–31 + G*(5D) basis set in the case of fluorobenzene. Compared to previous results obtained using the 6‐31G basis set there are minor changes in the magnitude of the bond lengths and angles in the ring, but the relative values remain unaltered. The values for the ipso angles in fluorobenzene and cyanobenzene are again somewhat less than those reported from microwave and/or electron diffraction studies. The distortion of the ring is characterized as either an elongation or a flattening with respect to the F–C 1 ⃛C 4 and NCC 1 C 4 axes, and the shape is characterized as either a broadening or a narrowing across the ring just below the F and Cn group, i.e., an increase or a decrease in the C 2 ⃛C 6 internuclear distance, relative of the C 3 ⃛C 5 distance.