Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

KARAKURT, TUNCAY; Dinçer, Muharrem; Çetin, Ahmet; Şekerci, Memet

doi:10.1016/j.saa.2010.05.006

Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

Yazarlar
Doç. Dr. Tuncay KARAKURT Kurum Bilgileri Mühendislik-Mimarlık Fakültesi Kimya Mühendisliği Kimyasal Teknolojiler Özgeçmiş Sayfası İletişim Bilgileri: Ahi Evran Üniversitesi, Türkiye
Muharrem Dinçer Ondokuz Mayıs Üniversitesi, Türkiye
Ahmet Çetin Bingöl Üniversitesi, Türkiye
Memet Şekerci Fırat Üniversitesi, Türkiye

Özet

The title molecule, 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (C11H11N3OS), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P2(1)/c,a=9.0907(5)angstrom,b = 9.1288(7)angstrom, c= 13.6222(7)angstrom, alpha=90 degrees, beta=98.442(4), y=90 degrees and V=2683.7(6)angstrom(3),F(000)=488, D-x = 1.386 g/cm(3). In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (DFT/BLYP and DFT/B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) calculations with respect to selected degree of torsional freedom, which was varied from 180 degrees to +180 degrees in steps of 10 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and several thermodynamic properties were performed by the HF and DRT methods. (c) 2010 Elsevier B.V. All rights reserved.

Anahtar Kelimeler

X-ray structure determination | DFT | HF | NMR | IR spectra | Molecular electrostatic potential

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Dergi ISSN	1386-1425
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	09-2010
Cilt No	77
Sayı	1
Sayfalar	189 / 198
Doi Numarası	10.1016/j.saa.2010.05.006
Makale Linki	[{”content-version”:”vor”,”content-type”:”text/xml”,”intended-application”:”text-mining”,”URL”:”https://api.elsevier.com/content/article/PII:S138614251000257X?httpAccept=text/xml”},{”content-version”:”vor”,”content-type”:”text/plain”,”intended-applic

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Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

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Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

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