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7617855 
Journal Article 
BENZENE, NAPHTHALENE AND ANTHRACENE DIMERS AND THEIR RELATION TO THE OBSERVED CRYSTAL-STRUCTURES 
Williams, DE; Xiao, YL; , 
1993 
Yes 
Acta Crystallographica. Section A: Foundations of Crystallography
ISSN: 0108-7673 
MUNKSGAARD INT PUBL LTD 
COPENHAGEN 
49 
1 
1-10 
English 
WOS:A1993KK21100001 
Molecular packing in benzene, naphthalene and anthracene crystals is analyzed in terms of molecular dimer interaction. Intermolecular energies of the gas dimer molecules are calculated for various intermolecular distances and orientations using empirical (exp-6-1) potential-energy functions. The gas dimers are compared to pairs of molecules extracted from the observed crystal structures. Particular attention is given to intermolecular Coulombic interaction. Net atomic charges are obtained by the potential-derived method from 6-31G and 6-31G** level ab initio wavefunctions. In the benzene crystal there are strong edge-plane intermolecular Coulombic interactions. The edge-plane interaction becomes somewhat less important in naphthalene and anthracene and the van der Waals interaction increases in importance.