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https://open.uns.ac.rs/handle/123456789/18238
Назив: | Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative | Аутори: | Menon Vidya V Sheena Mary Shyma Mary Cyohannan Yohannan Panicker Bielenica Anna Armaković Stevan Armaković Sanja Van Alsenoy C. |
Датум издавања: | 2018 | Часопис: | Journal of Molecular Structure | Сажетак: | © 2017 Elsevier B.V. A novel thiourea derivative, 1-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-22) is synthesized and characterized by FTIR, FT-Raman and NMR spectroscopy experimentally and theoretically. A detailed conformational analysis of the title molecule has been conducted in order to locate the lowest energy geometry, which was further subjected to the detailed investigation of spectroscopic, reactive, degradation and docking studies by density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Time dependent DFT (TD-DFT) calculations have been used also in order to simulate UV spectra and investigate charge transfer within molecule. Natural bond orbital analysis has been performed analyzing the charge delocalization and using HOMO and LUMO energies the electronic properties are analyzed. Molecular electrostatic potential map is used for the quantitative measurement of active sites in the molecule. In order to determine the locations possibly prone to electrophilic attacks we have calculated average local ionization energies and mapped them to the electron density surface. Further insight into the local reactivity properties have been obtained by calculation of Fukui functions, also mapped to the electron density surface. Possible degradation properties by the autoxidation mechanism have been assessed by calculations of bond dissociation energies for hydrogen abstraction. Atoms of title molecule with significant interactions with water molecules have been determined by calculations of radial distribution functions. The title compound can be a lead compound for developing new analgesic drug. | URI: | https://open.uns.ac.rs/handle/123456789/18238 | ISSN: | 0022-2860 | DOI: | 10.1016/j.molstruc.2017.10.093 |
Налази се у колекцијама: | PMF Publikacije/Publications |
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