Conformational and vibrational study of 4-aminohippuric acid
Yükleniyor...
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi University
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The molecular vibrations of 4-aminohippuric acid (PAH) were investigated in polycrystalline sample by Fourier Transform Infrared Spectroscopy. The quantum chemical calculations based on Density Functional Theory (DFT) are used to determine the geometrical, energetic and vibrational characteristics of the molecule. Three different geometries were found to be energy minima. The conformational stability, vibrational frequencies and corresponding normal mode analysis for conformers of PAH were investigated using the 6-311++G(2d,2p) basis set by the B3LYP method. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation.
Açıklama
Anahtar Kelimeler
Conformational and Vibrational
Kaynak
AJP Fizika
WoS Q Değeri
Scopus Q Değeri
Cilt
16
Sayı
2
