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<p>A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect</p><br />

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Title Statement <p>A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect</p><br />
 
Added Entry - Uncontrolled Name Serdaroglu, Goncagül ; Faculty of Education, Cumhuriyet University, 58140 Sivas, Turkey
theoretical & quantum chemistry, computational chemistry
 
Uncontrolled Index Term Theoretical chemistry, Density functional calculations, Quantum chemical parameters, Global hardness, Electrophilicity, Chemical reactivity, Molecular electrostatic potential, Energy gap, Solvent effects, GABA, Chloroform, Ethanol
 
Summary, etc. <p style="text-align: justify;">The agonist activity of the title compounds on GABA<sub>C</sub> 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.</p><p style="text-align: justify;"> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-10 16:14:38
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/15459
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 11 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/15459/46231
http://op.niscair.res.in/index.php/IJCA/article/download/15459/46232
http://op.niscair.res.in/index.php/IJCA/article/download/15459/46233
http://op.niscair.res.in/index.php/IJCA/article/download/15459/46234
http://op.niscair.res.in/index.php/IJCA/article/download/15459/46235
http://op.niscair.res.in/index.php/IJCA/article/download/15459/46273
 
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