Theoretical analysis of TcO3(OH), TcS3(OH) and TcSe3(OH)

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Atıf İçin Kopyala

BÜYÜKMUMCU Z.

JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, cilt.310, sa.3, ss.1223-1231, 2016 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 310 Sayı: 3
• Basım Tarihi: 2016
• Doi Numarası: 10.1007/s10967-016-4971-6
• Dergi Adı: JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.1223-1231
• Erciyes Üniversitesi Adresli: Evet

Özet

TcO3 (+) and TcO3(OH) along with their S and Se analogs, TcS3 (+), TcSe (3) (+) ,TcS3(OH) and TcSe3(OH), have been analyzed employing the hybrid meta-GGA functional TPSS. Charge, geometry, frontier orbital analysis based on the optimized structure have been done as a function of type of an atom bonded to Tc. The effect of addition of OH- group to TcS3 (+), TcSe (3) (+) and TcO3 (+) on geometrical and electronic properties is discussed. Rotational barrier of the O-H bond for title molecules are calculated and discussed.