dc.contributor.author | Vennila, P. | |
dc.contributor.author | Govindaraju, M. | |
dc.contributor.author | Venkatesh, G. | |
dc.contributor.author | Kamal, C. | |
dc.contributor.author | Mary, Y. Sheena | |
dc.contributor.author | Panicker, C. Yohannan | |
dc.contributor.author | Kaya, S. | |
dc.contributor.author | Armakovic, Stevan | |
dc.contributor.author | Armakovic, Sanja J. | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:38:42Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:38:42Z | |
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.2017.09.049 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6393 | |
dc.description | WOS: 000413886800030 | en_US |
dc.description.abstract | The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-dichlorobenzene (BDB) molecule has been carried out and they have been duly compared with standard values in order to produce the reliability of the results. Results of DFT analysis carried out using B3LYP functional with 6-31 + G/6-311++G (d,p) basis set revealed that BDB has higher electronic density. The molecular geometry,C-13 & H-1 Nuclear Magnetic Resonance (NMR), Natural Bond Orbital (NBO) and Natural Atomic Charge analyses have been obtained by OFT calculations. Nonlinear optical (NLO) properties, quantum chemical descriptors and first order hyperpolarizability have been calculated. In addition, Local reactivity properties reflected through average local ionization energies (ALIE), Fukui functions and bond dissociation energies have also been investigated. Besides investigation of docking properties, molecular dynamics simulations were also taken in account with a view to identify atoms that have relatively important interactions with water molecules. The title compound forms a stable complex with isopentenylpyrophosphate transferase with a binding affinity value as -4.6 kCal./Mol. and shows inhibitory activity against isopentenylpyrophosphate transferase. (C) 2017 Published by Elsevier B.V. | en_US |
dc.description.sponsorship | Schriodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [01171039, TR 34019] | en_US |
dc.description.sponsorship | Part of this work has been performed thanks to the support received from Schriodinger Inc. Part of this study was conducted within the projects supported by the Ministry of Education, Science and Technological Development of Serbia, grant numbers 01171039 and TR 34019. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2017.09.049 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Vibrational spectroscopy | en_US |
dc.subject | Molecular geometry | en_US |
dc.subject | Physic-chemical parameters | en_US |
dc.subject | Nonlinear optical | en_US |
dc.subject | Molecular dynamics simulations | en_US |
dc.title | A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
dc.contributor.department | [Vennila, P.] Bharathiar Univ, R&D Ctr, Coimbatore 641046, Tamil Nadu, India -- [Govindaraju, M.] Arignar Anna Govt Arts Coll, Dept Chem, Namakkal 638052, India -- [Venkatesh, G. -- Kamal, C.] USA Grp Inst, Dept Chem, Salem 636010, Tamil Nadu, India -- [Mary, Y. Sheena -- Panicker, C. Yohannan] Fatima Mata Natl Coll, Dept Phys, Kollam 691001, Kerala, India -- [Kaya, S.] Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkey -- [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 | 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 | 1151 | en_US |
dc.identifier.endpage | 255 | en_US |
dc.identifier.startpage | 245 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |