Structural and electronic properties of MTA

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Atıf İçin Kopyala

Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.542, ss.95-99, 2001 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 542
• Basım Tarihi: 2001
• Doi Numarası: 10.1016/s0166-1280(00)00819-8
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.95-99
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

The structural and electronic properties of mellitic trianhydride (MTA) have been investigated by performing semiempirical (AM1, PM3, MNDO3) and ab initio molecular orbital self-consistent field calculations. The density of states and the IR spectrum of MTA have been calculated. It has been found that the isolated MTA molecule has a planar structure, and that it is exothermic. (C) 2001 Elsevier Science B.V. All rights reserved.