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<p>DFT studies on role of methoxy group in radical scavenging ability of quebrachitol and viscumitol</p>

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Title Statement <p>DFT studies on role of methoxy group in radical scavenging ability of quebrachitol and viscumitol</p>
 
Added Entry - Uncontrolled Name Jeevitha, D ; Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam
Sadasivam, K ; Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam
Praveena, R ; Department of Chemistry, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India
 
Uncontrolled Index Term Theoretical & quantum chemistry
Theoretical chemistry, Density functional calculations, Natural bond orbitals, Potential energy distribution, Radical scavenging, Quebrachitol, Viscumitol
 
Summary, etc. <p style="text-align: justify;">The structure of quebrachitol and the influence of methoxy group on its radical scavenging ability is investigated by DFT studies. To study its electron donating ability, bond dissociation enthalpy (O-H BDE), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and molecular descriptors of quebrachitol and viscumitol are computed and compared. Charge delocalization and stability of the compounds are analyzed by natural bond orbital (NBO) method. The 4-OH radical of quebrachitol and 3-OH radical of viscumitol possess the least BDE and exhibit weak intramolecular hydrogen bonds which are clearly illustrated by NBO. The results show that quebrachitol, which has one methoxy group, can act as better radical scavenger than viscumitol having two methoxy groups at the same ring. The fundamental vibrational modes and wave numbers of quebrachitol are characterized theoretically based on potential energy distribution.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-11-02 10:48:11
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/16716
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 5 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/16716/50035
http://op.niscair.res.in/index.php/IJCA/article/download/16716/50036
http://op.niscair.res.in/index.php/IJCA/article/download/16716/50037
 
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