Substitutionally B, N and P doped C-80 - an AM1 study

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.638, pp.63-67, 2003 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 638
• Publication Date: 2003
• Doi Number: 10.1016/s0166-1280(03)00543-8
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.63-67
• Middle East Technical University Affiliated: No

Abstract

Substitutionally B, N and P doped C-80, namely BC79, NC79 and PC79 were subjected to AM I (unrestricted Hartree-Fock) type semiempirical quantum chemical treatment. The stabilities of the structures, the molecular orbital energies and some physicochemical properties were considered. (C) 2003 Elsevier B.V. All rights reserved.