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Akademisyenler > Neslihan ÖZBEK > Yayın Detayı

Synthesis characterization antibacterial activity and quantum chemical studies of N Acetyl propane sulfonic acid hydrazide      
Yazarlar
Saliha Alyar
Hamit Alyar
Çankırı Karatekin Üniversitesi, Türkiye
Ümmühan Özdemir Özmen
Gazi Üniversitesi, Türkiye
Ömer Şahin
Kerem Kaya
İstanbul Teknik Üniversitesi, Türkiye
Neslihan ÖZBEK Neslihan ÖZBEK
Ahi Evran Üniversitesi, Türkiye
Ayla Balaban Gündüzalp
Gazi Üniversitesi, Türkiye
Özet
A new N'-Acetyl propane sulfonic acid hydrazide, C3H7SO2NHNHCOCH3 (Apsh, an sulfon amide compound) has been synthesized for the first time. The structure of Apsh was investigated using elemental analysis, spectral (IR, 1H/13C NMR) measurements. In addition, molecular structure of the Apsh was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in monoclinic, space group P 21/c. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The structure of Apsh is optimized using Density Functional Theory (DFT) method. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The theoretical IR frequencies are found to be in good agreement with the experimental IR frequencies. Nonlinear optical (NLO) behaviour of Apsh is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). The antibacterial activities of synthesized compound were studied against Gram positive bacteria: Staphylococcus aureus ATCC 25923, Enterococcus faecalis ATCC 23212, Staphylococcus epidermidis ATCC 34384, Gram negative bacteria: Eschericha coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Klebsiella pneumoniae ATCC 70063 by using microdilution method (as MICs) and disc diffusion method.
Anahtar Kelimeler
Antibacterial activity | Biological activities | DFT | Propane sulfonic acid hydrazide | X-ray
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı JOURNAL OF MOLECULAR STRUCTURE
Dergi ISSN 0022-2860
Dergi Tarandığı Indeksler SCI
Makale Dili İngilizce
Basım Tarihi 08-2015
Cilt No 1094
Sayı 1
Sayfalar 237 / 245
Doi Numarası 10.1016/j.molstruc.2015.03.059
Makale Linki http://linkinghub.elsevier.com/retrieve/pii/S002228601500294X
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 12
SCOPUS 12
Google Scholar 17
Synthesis characterization antibacterial activity and quantum chemical studies of N Acetyl propane sulfonic acid hydrazide

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