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Synthesis Structure Investigation Spectral Characteristics and Biological Activities of 4 benzyl 3 2 hydroxyphenyl 1H 1 2 4 triazole 5 4H thione     
Yazarlar (8)
Metin Koparır
Fırat Üniversitesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Öğr. Gör. Dr. Cahit ÖREK
Türkiye
Naci Ömer Alayunt
Uşak Üniversitesi, Türkiye
Akif Evren Parlak
Fırat Üniversitesi, Türkiye
Pelin Koparır
Kamiran Saraç
Bitlis Eren Üniversitesi, Türkiye
Sevgi Durna Daştan
Cumhuriyet Üniversitesi, Türkiye
Nevin Çankaya
Uşak Üniversitesi, Türkiye
Devamını Göster
Özet
This work presents the characterization of 4-benzyl-3-(2-hydroxyphenyl)-1H-1, 2, 4-triazole-5 (4H)-thione (III) by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6− 31G (d, p) basis set. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by using B3LYP/6‒31G (d, p) method with respect to the selected torsion angle, which was varied from–180 to+ 180 in steps of 10. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Diğer hakemli uluslarası dergilerde yayınlanan tam makale
Dergi Adı Communications in Computational Chemistry
Dergi ISSN 2305-7076
Makale Dili İngilizce
Basım Tarihi 08-2013
Cilt No 1
Sayı 3
Sayfalar 244 / 268
Makale Linki http://www.global-sci.org/cicc/volumes/v1n3/pdf/13-244.pdf
Atıf Sayıları
Google Scholar 14

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