img

Akademisyenler > Murat ÇINARLI > Yayın Detayı

title Spectroscopic and Quantum Chemical Studies of Z i N i 3 hidroksiimino butan 2 ylidene 4 metilbenzensulfonohidrazide Ligand title     
Yazarlar
Güntepe Feyizan
Dr. Öğr. Üyesi Murat ÇINARLI
Ahi Evran Üniversitesi, Türkiye
Bati Hümeyra
Canan Kazak
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 yayımlanan tam makale
Dergi Adı Molecular Crystals and Liquid Crystals
Dergi ISSN 1542-1406
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 09-2015
Cilt No 616
Sayı 1
Sayfalar 213 / 225
Doi Numarası 10.1080/15421406.2014.991135
Makale Linki http://www.tandfonline.com/doi/full/10.1080/15421406.2014.991135
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 3
Google Scholar 3
title Spectroscopic and Quantum Chemical Studies of Z i N i 3 hidroksiimino butan 2 ylidene 4 metilbenzensulfonohidrazide Ligand title

Paylaş