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<p>DFT calculations of effective reactive sites of inositol</p><p> </p>

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Title Statement <p>DFT calculations of effective reactive sites of inositol</p><p> </p>
 
Added Entry - Uncontrolled Name Jeevitha, D ; Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India
Sadasivam, K ; Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India
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, Bond dissociation enthalpy, HOMO-LUMO, Natural bond orbitals, Inositol
 
Summary, etc. <p class="Abstract" style="text-align: justify;">Computational investigation of the naturally occurring compound, inositol, is evaluated to find the most reactive site and also its electron donating ability. Structural and molecular characteristics of inositol are analyzed using DFT/B3LYP/ 6-311G(d.p). Radical 2-OH is found to be the appropriate reactive site for hydrogen abstraction which is supported by the computed values of bond dissociation enthalpy, HOMO-LUMO and molecular electrostatic potential. Molecular descriptors like ionization potential, electron affinity, hardness, softness, electronegativity and electrophilic index are also calculated. Natural bond orbital analysis is carried out to identify the strong and weak intramolecular hyperconjugative interactions.<strong> </strong></p><p style="text-align: justify;"> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-10 10:59:09
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/16671
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 7 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/16671/49890
 
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