Scopus
Synthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devices
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy · Ağustos 2012
Makale Bilgileri
DergiSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayın TarihiAğustos 2012
Cilt / Sayfa94 · 126-133
Scopus ID2-s2.0-84861830935
Özet
The solid phase FT-IR, FT-Raman and dispersive Raman spectra of the host molecule which potential applications in sensor devices have been recorded in the region 400-4000 and 50-3500 cm -1, respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d) basis set. The vibrational frequencies were calculated for the studied molecule by DFT method, and compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Finally the calculation results were applied to simulate infrared and Raman spectra of the compound. Obtained these spectra also showed good agreement with observed spectra. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizability and first hyperpolarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. © 2012 Elsevier B.V. All rights reserved.
Yazarlar (6)
1
Mustafa Kurt
2
M. Karabacak
3
Salih Okur
4
Serkan Sayin
5
Mustafa Yilmaz
6
N. Sundaraganesan
Anahtar Kelimeler
DFT
Dispersive Raman
FT-IR
FT-Raman
NMR
Kurumlar
Afyon Kocatepe Üniversitesi
Afyonkarahisar Turkey
Annamalai University
Chidambaram India
İzmir Kâtip Çelebi Üniversitesi
Izmir Turkey
Kırşehir Ahi Evran Üniversitesi
Kirsehir Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Metrikler
8
Atıf
6
Yazar
5
Anahtar Kelime