Theoretical Conformational Studies of Thiol and Thione Forms of Thioacetic Acid

Cemil OGRETIR; Müjgan OZKUTUK

Makale detayları

Theoretical Conformational Studies of Thiol and Thione Forms of Thioacetic Acid

Yazarlar:

Cemil OGRETIR | Müjgan OZKUTUK

Yayıncı:

Gazi University

Dergi:

Gazi University Journal of Science 2012 Vol.25 Issue 2, pp.343-354

Belge Tipi:

Makale

Yayın Tarihi:

4/2012

Belge Dili:

İngilizce

Document ID (Org No.):

2000429336

eISSN:

2147-1762

Özet:

 


The theoretical conformational structure analyses were performed using density functional theory for thiol and thione tautomeric forms of thioacetic acid (TAA). At the B3LYP/6-311++G(d,p) level, thiol [CH3(C=O)SH] and thione [CH3(C=S)OH] were found more stable than anti forms and the energy differences between these two forms were computed to be ca. 6.7 kJ mol−1 and ca. 27 kJ mol−1, respectively. Barrier energies for thiol and thione forms of thioacetic acid were calculated by using the density functional theory [DFT(B3LYP)/6-311++G(d,p)] method contributing to more than 90% of the population in gas phase at room temperature and also reported a theoretical study on vibrational spectra of thiol and thione tautomeric forms of thioacetic acid obtained by the density functional theory.

 

 

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Makale detayları

Theoretical Conformational Studies of Thiol and Thione Forms of Thioacetic Acid

Yazarlar: Cemil OGRETIR | Müjgan OZKUTUK

Yayıncı: Gazi University

Dergi: Gazi University Journal of Science 2012 Vol.25 Issue 2, pp.343-354

Belge Tipi: Makale

Yayın Tarihi: 4/2012

Belge Dili: İngilizce

Document ID (Org No.): 2000429336

eISSN: 2147-1762

Sayı

Yazarlar:

Cemil OGRETIR | Müjgan OZKUTUK

Yayıncı:

Gazi University

Dergi:

Gazi University Journal of Science 2012 Vol.25 Issue 2, pp.343-354

Belge Tipi:

Makale

Yayın Tarihi:

4/2012

Belge Dili:

İngilizce

Document ID (Org No.):

2000429336

eISSN:

2147-1762