Raman and FT-IR spectra, DFT and SQMFF calculations for N,N-dimethylaniline
[ N/A ]
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
International University of Sarajevo
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Raman and FT-IR spectra of N,N-Dimethylaniline (DMA) molecule, which is a monoazo disperse dye, were recorded in the regions of 0 to 2085 cm-1 (Raman) and 350-4000 cm-1 (FT-IR). Vibrational frequencies calculation and molecular electronic potential surface have been computed by using density functional B3LYP method with the 6-31+G(d,p) set for the ground state geometry of the title molecule. Total potential energy distributions (TED) was obtained with Scaled Quantum Mechanical calculations to make the fundamental assignment. Assigned fundamental modes of DMA molecule were compared with the previous reported experimental values.
Açıklama
Anahtar Kelimeler
Infrared and Raman Spectroscopy, Monoazo disperse dye, Scaled Quantum Mechanical Force Field (SQMFF)
Kaynak
Periodicals of Engineering and Natural Sciences
WoS Q Değeri
Scopus Q Değeri
Q2
Cilt
5
Sayı
2
