Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/43125
Title: A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect
Authors: Serdaroğlu, Goncagül
Keywords: Theoretical chemistry;Density functional calculations;Quantum chemical parameters;Global hardness;Electrophilicity;Chemical reactivity;Molecular electrostatic potential;Energy gap;Solvent effects;GABA;Chloroform;Ethanol
Issue Date: Nov-2017
Publisher: NISCAIR-CSIR, India
Abstract: The agonist activity of the title compounds on GABAc receptor as well as GABA uptake inhibition activity is reported. B3LYP/6-311++G(d,p) calculations have been performed to obtain the quantum chemical descriptors such as global hardness, electrophilicity, the electronic chemical potential of the title compounds. Polarized continuum model has been used to explore the solvent effect on activity of the title compounds in four solvent media, viz., chloroform, ethanol, DMSO, and water. The results obtained from the quantum chemical calculations show that the calculated energy gap and the global hardness, as well as molecular electrostatic potential values, are in good agreement with the experimental data.
Page(s): 1143-1153
URI: http://nopr.niscair.res.in/handle/123456789/43125
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.56A(11) [November 2017]

Files in This Item:
File Description SizeFormat 
IJCA 56A(11) 1143-1153.pdfMain Article1.03 MBAdobe PDFView/Open
IJCA 56A(11) 1143-1153_Suppl Data.pdfSupplementary Data448.07 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.