Conformational analysis vibrational and NMR spectroscopic study of the methanesulfonamide N N 1 2 ethanediylbis       
Hamit Alyar
Çankırı Karatekin Üniversitesi, Türkiye
Arslan Ünal
Bilecik Şeyh Edebali Üniversitesi, Türkiye
Saliha Alyar
Nurcan Karacan
Gazi Üniversitesi, Türkiye
Prof. Dr. Neslihan ÖZBEK
Ahi Evran Üniversitesi, Türkiye
A conformational analysis of the methanesulfonamide-N,N′-1,2- ethanediylbis (msen) was performed by using vibrational and NMR spectroscopies as well as theoretical computations. The possible stable conformers of msen on its potential energy surface were investigated by semi-empirical PM5 method and appropriate structures were defined with B3LYP hybrid density functional theory (DFT) method along with the basis sets of different size and type. Six different rotational isomers were found as the result of DFT calculation. The two isomer, called trans-trans-gauche +-eclipsed, synperiplanar (ttg +-e,bis) and trans-gauche +-gauche --staggered, antiplanar (tg +g --s,anti), were considered in the vibrational spectral analysis. The infrared (4000-30 cm -1) and Raman (4000-60 cm -1) spectra of msen were measured in solid state. For a complete assignment of the vibrational spectra, DFT calculations at B3LYP/6311-G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology was performed. Furthermore, 13C and 1H NMR analyses were performed for six conformers at B3LYP/6-311++G(d,p) level of theory and compared with the experimental findings. Results from experimental and theoretical data showed the ttg +-e,bis to be the most stable form of a msen molecule. © 2012 Elsevier B.V. All rights reserved.
Anahtar Kelimeler
Conformational analysis | Density functional theory | Disulfonamide | FT-IR, far-infrared and dispersive Raman spectra | NMR spectra
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
Makale Dili İngilizce
Basım Tarihi 06-2012
Cilt No 91
Sayfalar 39 / 47
Doi Numarası 10.1016/j.saa.2012.01.065
Makale Linki