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Akademisyenler > Murat ÇINARLI > Yayın Detayı

Spectroscopic and Quantum Chemical Studies of (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand     
Yazarlar (4)
Güntepe Feyizan
Doç. Dr. Murat ÇINARLI Doç. Dr. Murat ÇINARLI
Kırşehir Ahi Evran Üniversitesi, Türkiye
Bati Hümeyra
Canan Kazak
Ondokuz Mayis Üniversitesi, Türkiye
Devamını Göster
Özet
The structural and spectroscopic characterization of Schiff base ligand, (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4metilbenzensulfonohidrazide (HL) are presented in this paper. The optimized geometry and vibrational frequencies of the ligand have been calculated by using DFT/B3LYP method with 6-311G(d,p) and 6-311G+(d,p) basis sets. The calculated wave numbers are used to assign vibrational bands obtained in IR spectroscopy and find out to the manifestations of hydrogen bonding in the vstr(N-H) and vstr(O-H) vibrations. The UV-Vis absorption peaks of the ligand predicted by the time-dependent DFT method matched quite well with experimentally observed UV-Vis bands. The molecular electrostatic potential and the energy profile with respect to rotations about the selected torsion angle τ(C5-S1-N3-N2) is also calculated.
Anahtar Kelimeler
Crystal structure | DFT calculation | IR spectra | oxime | sulfonyl hydrazone
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı MOLECULAR CRYSTALS AND LIQUID CRYSTALS
Dergi ISSN 1542-1406 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q4
Makale Dili İngilizce
Basım Tarihi 01-2015
Cilt No 616
Sayı 1
Sayfalar 213 / 225
Doi Numarası 10.1080/15421406.2014.991135
Makale Linki http://dx.doi.org/10.1080/15421406.2014.991135
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 5
SCOPUS 5
Google Scholar 5
Spectroscopic and Quantum Chemical Studies of (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand

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