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Ab initio and molecular mechanics study of n ‐phenyl phthalimide and its crystal structure
Author(s) -
Kendrick John,
Robson Elizabeth,
McIntyre Sara
Publication year - 1992
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.540130403
Subject(s) - ab initio , basis set , molecular orbital , phthalimide , torsion (gastropod) , electronic correlation , chemistry , computational chemistry , molecule , molecular physics , density functional theory , medicine , surgery , organic chemistry
Ab initio molecular orbital calculations are reported on the energetics for torsional motion of N ‐phenyl phthalimide using 3‐21G, 6‐31G, and 6‐31G ** basis sets and incorporating electron correlation effects for selected geometries. With the largest basis set, a minimum energy is found for a torsion angle of 59.2°. Atomic charges are assigned to the molecules on the basis of a least‐squares fit to the molecular electrostatic potential. This information is then used in molecular mechanics calculations of the crystal structure, where the calculated unit cell parameters are in good agreement with those observed experimentally.