Özışık, HacıBayarı, Sevgi HamanSağlam, Semran13.07.20192019-07-1613.07.20192019-07-16200997807354074040094-243Xhttps://dx.doi.org/10.1063/1.3322345https://hdl.handle.net/20.500.12451/2862National and Kapodistrian University of Athens;University of Crete;University of Ioannina;University of Patras;Aristotelian University of Thessaloniki7th International Conference of the Balkan Physical Union -- 9 September 2009 through 13 September 2009 -- Alexandroupolis -- 79345The 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.eninfo:eu-repo/semantics/closedAccessDFTMolecular StructureTEDTriclosanVibrationsConference Object12031227123210.1063/1.3322345Q4N/A