dc.contributor.author | Venkatesh, G. | |
dc.contributor.author | Govindaraju, M. | |
dc.contributor.author | Kamal, C. | |
dc.contributor.author | Vennila, P. | |
dc.contributor.author | Kaya, S. | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:44:04Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:44:04Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 2046-2069 | |
dc.identifier.uri | https://dx.doi.org/10.1039/c6ra25535c | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6888 | |
dc.description | WOS: 000393744400027 | en_US |
dc.description.abstract | The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded. All the energies, the geometry of the compound and vibrational frequencies of (DCPX) have been calculated using density functional theory (DFT/B3LYP) method coupled with 6-31G* and 6-311+G** functionals. The occurrence of charge transfer was known from the HOMO-LUMO energy gap of DCPX. In order to find out the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation method has been utilized for DCPX. The values of the total dipole moment (mu) and the first order hyperpolarizability (beta) of DCPX have been investigated. The non-linear optical (NLO) behavior of DCPX has been identified from the results of hyperpolarizability values. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ROYAL SOC CHEMISTRY | en_US |
dc.relation.isversionof | 10.1039/c6ra25535c | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.title | Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method | en_US |
dc.type | article | en_US |
dc.relation.journal | RSC ADVANCES | en_US |
dc.contributor.department | [Venkatesh, G.] Bharathiar Univ, R&D Ctr, Coimbatore 641046, Tamil Nadu, India -- [Govindaraju, M.] Arignar Anna Govt Arts Coll, Dept Chem, Namakkal 638052, India -- [Kamal, C.] VSA Grp Inst, Dept Chem, Salem 636010, Tamil Nadu, India -- [Vennila, P.] Thiruvalluvar Govt Arts Coll, Dept Chem, Rasipuram 638052, India -- [Kaya, S.] Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.contributor.authorID | C, Kamal -- 0000-0002-6097-665X | en_US |
dc.identifier.volume | 7 | en_US |
dc.identifier.issue | 3 | en_US |
dc.identifier.endpage | 1412 | en_US |
dc.identifier.startpage | 1401 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |