dc.contributor.author | Satheeshkumar, Rajendran | |
dc.contributor.author | Sayin, Koray | |
dc.contributor.author | Kaminsky, Werner | |
dc.contributor.author | Prasad, Karnam Jayarampillai Rajendra | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:44:03Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:44:03Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | 1872-8014 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2016.08.080 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6878 | |
dc.description | WOS: 000387194600035 | en_US |
dc.description.abstract | 7-Chloro-9-(2'-chlorophenyl)-2,3-dihydroacridin-4(1H)-one (3a) and 7-chloro-9-(2'-fluorophenyl)-2,3dihydroacridin-4-(1H)-one (3b) were synthesized from 2-amino-2',5-dichlorobenzophenone (1a) and 2-amino-5-chloro-2'-fluorobenzophenone (1b) respectively with 1,2-cyclohexanedione (2) in the presence of 1-butyl-3-methylimidazolium tetrafluoroborate and InCl3 condition. The synthesized compounds have been recorded of FT-IR, NMR spectra and the structure was further confirmed by using single crystal X-ray diffraction. The synthesized compounds have been further checked the photo physical properties like UV, emission and fluorescent quantum yields were calculated. FT-NMR spectra and H-1 and C-13 NMR chemical shifts have been measured and computational calculations of compounds 3 are done by using B3LYP method with 6-311G basis set in gas phase. Similarly calculated vibrational frequencies were found in good agreement with experimental findings. The optimized geometry of molecules 3 was compared with experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP) and HOMO - LUMO frontier orbitals identified chemically active sites of compounds 3 responsible for its chemical reactivity. (C) 2016 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | University Grant Commission (UGC-SAP), New Delhi; UGC | en_US |
dc.description.sponsorship | R. Satheeshkumar is thankful to the University Grant Commission (UGC-SAP), New Delhi, for BSR - Senior Research Fellowship, which is gratefully acknowledged. Dr. K. J. Rajendra Prasad greatly acknowledged a UGC-Emeritus fellowship for research. This research is made possible by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Dr. W. Kaminsky thanks the Department of Chemistry, University of Washington, Seattle, USA, for free access to the X-ray diffraction facility. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2016.08.080 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | 7-Chloro-9-(2 '-chlorophenyl)-2,3-dihydroacridin-4(1H)-one | en_US |
dc.subject | 7-Chloro-9-(2 '-fluorophenyl)-2,3-dihydroacridin-4(1H)-one | en_US |
dc.subject | Spectral analysis | en_US |
dc.subject | Quantum Chemical studies | en_US |
dc.title | Synthesis, spectral analysis and quantum chemical studies on molecular geometry, chemical reactivity of 7-chloro-9-(2 '-chlo rophenyl)-2,3-dihydroacridin-4(1H)-one and 7-chloro-9-(2 '-fluo rophenyl)-2,3-dihydroacridin-4(1H)-one | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
dc.contributor.department | [Satheeshkumar, Rajendran -- Prasad, Karnam Jayarampillai Rajendra] Bharathiar Univ, Dept Chem, Coimbatore 641046, Tamil Nadu, India -- [Sayin, Koray] Cumhuriyet Univ, Inst Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Kaminsky, Werner] Univ Washington, Dept Chem, Seattle, WA 98195 USA | en_US |
dc.contributor.authorID | Satheeshkumar, Rajendran -- 0000-0001-8492-286X; Kaminsky, Werner -- 0000-0002-9100-4909 | en_US |
dc.identifier.volume | 1128 | en_US |
dc.identifier.endpage | 289 | en_US |
dc.identifier.startpage | 279 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |