Conformational and vibrational studies of triclosan
| dc.contributor.author | Özışık, Hacı | |
| dc.contributor.author | Bayarı, Sevgi Haman | |
| dc.contributor.author | Sağlam, Semran | |
| dc.date.accessioned | 13.07.201910:50:10 | |
| dc.date.accessioned | 2019-07-16T08:24:03Z | |
| dc.date.available | 13.07.201910:50:10 | |
| dc.date.available | 2019-07-16T08:24:03Z | |
| dc.date.issued | 2009 | |
| dc.department | Sabire Yazıcı Fen Edebiyat Fakültesi | |
| dc.description | National and Kapodistrian University of Athens;University of Crete;University of Ioannina;University of Patras;Aristotelian University of Thessaloniki | |
| dc.description | 7th International Conference of the Balkan Physical Union -- 9 September 2009 through 13 September 2009 -- Alexandroupolis -- 79345 | |
| dc.description.abstract | 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. | |
| dc.identifier.doi | 10.1063/1.3322345 | |
| dc.identifier.endpage | 1232 | en_US |
| dc.identifier.isbn | 9780735407404 | |
| dc.identifier.issn | 0094-243X | |
| dc.identifier.scopusquality | Q4 | |
| dc.identifier.startpage | 1227 | en_US |
| dc.identifier.uri | https://dx.doi.org/10.1063/1.3322345 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12451/2862 | |
| dc.identifier.volume | 1203 | en_US |
| dc.identifier.wosquality | N/A | |
| dc.indekslendigikaynak | Web of Science | |
| dc.indekslendigikaynak | Scopus | |
| dc.language.iso | en | |
| dc.relation.ispartof | AIP Conference Proceedings | |
| dc.relation.publicationcategory | Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/closedAccess | |
| dc.subject | DFT | |
| dc.subject | Molecular Structure | |
| dc.subject | TED | |
| dc.subject | Triclosan | |
| dc.subject | Vibrations | |
| dc.title | Conformational and vibrational studies of triclosan | |
| dc.type | Conference Object |
