Spectroscopic and Quantum Chemical Studies of (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand

Güntepe, Feyizan; ÇINARLI, MURAT; Kazak, Canan; Bati, Hümeyra

doi:10.1080/15421406.2014.991135

Spectroscopic and Quantum Chemical Studies of (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand

Yazarlar (4)

Feyizan Güntepe
Ondokuz Mayis Üniversitesi, Türkiye

Doç. Dr. Murat ÇINARLI Kırşehir Ahi Evran Üniversitesi, Türkiye

Canan Kazak
Ondokuz Mayis Üniversitesi, Türkiye

Hümeyra Bati
Ondokuz Mayis University Faculty Of Science And Arts, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Molecular Crystals and Liquid Crystals (Q4)
Dergi ISSN	1542-1406 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	01-2015
Cilt / Sayı / Sayfa	616 / 1 / 213–225	DOI	10.1080/15421406.2014.991135
Makale Linki	http://dx.doi.org/10.1080/15421406.2014.991135

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

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

Dergi Adı	MOLECULAR CRYSTALS AND LIQUID CRYSTALS
Yayıncı	Taylor and Francis Ltd.
Açık Erişim	Hayır
ISSN	1542-1406
E-ISSN	1563-5287
CiteScore	1,3
SJR	0,201
SNIP	0,327

Spectroscopic and Quantum Chemical Studies of (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand

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