Conformational and vibrational studies of triclosan
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Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The conformational equilibrium of triclosan (5-chloro-2-(2, 4-dichlorophenoxy) phenol) have been calculated using density functional theory (DFT/B3LYP/6-311++G(d, p)) method. Four different geometries were found to correspond to energy minimum conformations. The IR spectrum of triclosan was measured in the 4000-400 cm-1 region. We calculated the harmonic frequencies and intensities of the most stable conformers in order to assist in the assignment of the vibrational bands in the experimental spectrum. The fundamental vibrational modes were characterized depending on their total energy distribution (TED%) using scaled quantum mechanical (SQM) force field method. © 2009 American Institute of Physics.
Açıklama
National and Kapodistrian University of Athens;University of Crete;University of Ioannina;University of Patras;Aristotelian University of Thessaloniki
7th International Conference of the Balkan Physical Union -- 9 September 2009 through 13 September 2009 -- Alexandroupolis -- 79345
7th International Conference of the Balkan Physical Union -- 9 September 2009 through 13 September 2009 -- Alexandroupolis -- 79345
Anahtar Kelimeler
DFT, Molecular Structure, TED, Triclosan, Vibrations
Kaynak
AIP Conference Proceedings
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
1203
