✦ LIBER ✦

Ab initio and molecular mechanics study of n-phenyl phthalimide and its crystal structure

✍ Scribed by John Kendrick; Elizabeth Robson; Sara McIntyre

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 633 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130403

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✦ Synopsis

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.

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