A theoretical study on the isomerization of dicarba-closo-dodecaboranes

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Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.631, ss.181-187, 2003 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 631
• Basım Tarihi: 2003
• Doi Numarası: 10.1016/s0166-1280(03)00242-2
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.181-187
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Within the limitations of AM1 (RHF) type semiempirical molecular orbital calculations, 1,2-; 1,7- and 1,12-dicarba-closo-dodecaboranes were considered. Their isomerization transition state geometries were determined and vibrational spectra for the transition states were obtained by using quadratic synchronous change method. (C) 2003 Elsevier B.V. All rights reserved.