Structural, Vibrational and Hyperpolarizability Calculation of (E)-2-(2-Hydroxybenzylideneamino)-3-Methylbutanoic Acid
Yükleniyor...
Dosyalar
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
PERGAMON-ELSEVIER SCIENCE LTD
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid (E)-2HBAMBA was synthesized. The FT-IR, FT-Raman and UV-vis spectra have been recorded and characterized. Theoretical wavenumbers along with IR and Raman intensities were calculated using B3LYP/6-31G(d,p) level and total energy distribution (TED) of the various normal mode of vibrations were also studied. The conformational analysis was performed for a stable conformer by selecting the dihedral angles and the optimized bond parameters were calculated for the stable structure. Effect of intramolecular interactions is calculated by changing the orientation of hydroxyl hydrogen. To know the charge transfer while changing the hydroxyl group hydrogen orientation, the NBO analysis was performed. Using the same level of calculation, the electronic charge transfers were calculated and compared.
Açıklama
Anahtar Kelimeler
FT-Raman, FT-IR, TED, NBO, Leucine
Kaynak
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
86
Sayı
Künye
Subashchandrabose, S., Saleem, H., Erdoğdu, Y., Dereli, Ö., Thanikachalam, V., Jayabharathi, J., (2012). Structural, Vibrational and Hyperpolarizability Calculation of (E)-2-(2-Hydroxybenzylideneamino)-3-Methylbutanoic Acid. Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 86, 231-241. Doi: 10.1016/j.saa.2011.10.029
