dc.contributor.author | Venkatesh, G. | |
dc.contributor.author | Kamal, C. | |
dc.contributor.author | Vennila, P. | |
dc.contributor.author | Govindaraju, M. | |
dc.contributor.author | Mary, Y. Sheena | |
dc.contributor.author | Armakovic, Stevan | |
dc.contributor.author | Armakovic, Sanja J. | |
dc.contributor.author | Kaya, S. | |
dc.contributor.author | Panicker, C. Yohannan | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:37:32Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:37:32Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | 1872-8014 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2018.06.001 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6106 | |
dc.description | WOS: 000442193700030 | en_US |
dc.description.abstract | The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p-xylene (TCPX) and Tetra chloro m-xylene (TCMX) were performed by B3LYP/6-311++G (d,p) functional. The experimental vibrational frequencies were compared with scaled vibrational wave numbers. Average local ionization energy (ALIE), Fukui functions and bond dissociation energies (BDE) were used to determine reactivity sites of TCPX and TCMX. BDE for hydrogen abstraction helped us to investigate the possibility for autoxidation mechanism of the investigated molecules. Molecular dynamics (MD) simulations were utilized to find out the exact atom of both TCPX and TCMX molecules have the tendency to bind preferably with water molecules. The molecular electrostatic potential (MEP) and global reactivity descriptor parameters were also established. Molecular docking studies were performed on Auto Dock-Vina software. The thermodynamical properties of title compounds have been calculated using B3LYP/6-311++G (d,p) functional. (C) 2018 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Schrodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [III41017] | en_US |
dc.description.sponsorship | Part of this work has been performed thanks to the support received from Schrodinger Inc. Part of this study was conducted within the project funded by the Ministry of Education, Science and Technological Development of Serbia, grant number III41017. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2018.06.001 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Molecular dynamics | en_US |
dc.subject | Average local ionization energy | en_US |
dc.subject | Molecular electrostatic potential | en_US |
dc.subject | Global reactivity descriptor | en_US |
dc.subject | Molecular docking | en_US |
dc.title | Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
dc.contributor.department | [Venkatesh, G. -- Kamal, C.] VSA Grp Inst, Dept Chem, Salem 636010, Tamil Nadu, India -- [Vennila, P.] Thiruvalluvar Govt Arts Coll, Dept Chem, Rasipuram 637401, India -- [Govindaraju, M.] Arignar Anna Govt Arts Coll, Dept Chem, Namakkal 638052, India -- [Mary, Y. Sheena -- Panicker, C. Yohannan] Fatima Mata Natl Coll, Dept Phys, Kollam 691001, Kerala, India -- [Armakovic, Stevan] Univ Novi Sad, Fac Sci, Dept Phys, Trg D Obradovica 4, Novi Sad 21000, Serbia -- [Armakovic, Sanja J.] Univ Novi Sad, Fac Sci, Dept Chem Biochem & Environm Protect, Trg D Obradovica 3, Novi Sad 21000, Serbia -- [Kaya, S.] Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.contributor.authorID | C, Kamal -- 0000-0002-6097-665X; Armakovic, Sanja -- 0000-0002-3665-1046; Armakovic, Stevan -- 0000-0002-8049-9969 | en_US |
dc.identifier.volume | 1171 | en_US |
dc.identifier.endpage | 267 | en_US |
dc.identifier.startpage | 253 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |