Monosilapseudocyclacenes - ab initio treatment

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.625, pp.173-176, 2003 (SCI-Expanded, Scopus)

• Publication Type: Article / Article
• Volume: 625
• Publication Date: 2003
• Doi Number: 10.1016/s0166-1280(03)00016-2
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.173-176
• Middle East Technical University Affiliated: No

Abstract

Monosilapseudocyclacenes of F and P types were subjected to ab initio calculations at the level of 6-31G. The results indicate that F-type structure is comparatively more stable than P-type. F-type is also characterised with lower HOMO and higher LUMO energies than the P-type, thus the interfrontier molecular orbital energy gap is larger for F-type. (C) 2003 Elsevier Science B.V. All rights reserved.