Monosilapseudocyclacenes - ab initio treatment

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Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.625, ss.173-176, 2003 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 625
• Basım Tarihi: 2003
• Doi Numarası: 10.1016/s0166-1280(03)00016-2
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.173-176
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.