Premium
Conformation of simple aromatic molecules
Author(s) -
Ahmed N. A.,
ElShaabieny A.,
Abbas Y.,
Atia W. M.,
ElKholy M.
Publication year - 1994
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170290512
Subject(s) - valency , molecule , crystal structure , lattice energy , chemistry , crystallography , atom (system on chip) , energy minimization , crystal (programming language) , computational chemistry , terphenyl , chemical physics , organic chemistry , philosophy , linguistics , computer science , programming language , embedded system
The conformation of five aromatic molecules were calculated using the atom‐atom potentials method. The deformations of valency angles were not considered, and the conformations of some molecules were determined solely by the minimum interaction energy between non‐bounded pairs of atoms. In case of molecules having π‐bonds, the geometry of the isolated molecule was determined by the balance between the π‐electron and the non‐bonded energies. A comparison is made between the structure of molecules in the crystal form and the structure of the free molecules determined by conformational analysis. For terphenyl molecule which has different structures in the different phases, a calculation of the structure of molecule in crystal from was done theoretically using lattice energy minimization. Good agreement was found between structures obtained theoretically and experimentally.