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A DFT approach to analyze charge transfer path through <em>trans</em> and <em>cis</em> isomers of azobenzene<br />

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Title Statement A DFT approach to analyze charge transfer path through <em>trans</em> and <em>cis</em> isomers of azobenzene<br />
 
Added Entry - Uncontrolled Name C, Karthika ; Department of Physics, Kongu Engineering College (Autonomous), Perundurai, Erode, Tamil Nadu 638 060, India
R, Praveena ; Department of Chemistry, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode, Tamil Nadu 638 401, India
K, Sadasivam ; Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode, Tamil Nadu 638 401, India
 
Uncontrolled Index Term theoretical & quantum chemistry
DFT, Azobenzene, Molecular orbitals, Charge distribution, NBO
 
Summary, etc. <p style="text-align: justify;">The influence of external electrical field (EF) over the <em>trans</em> and <em>cis</em> isomers of azobenzene is investigated upto molecular orbital level with the aid of density functional theory. The frontier molecular orbital analysis and electrostatic potential (ESP) mapping are used to figure out the response of the molecules (<em>trans </em>and <em>cis</em> isomers of azobenzene) to the applied EF. The variation in dipole moment gives the extent of polarization in the molecule due to EF. With the aid of natural bond orbital analysis (NBO) the possible charge transfer path through the molecule can be predicted. ESP and NBO analysis clearly shows that drastic charge redistribution takes place for the EF strength of 0.15 V/Å. Hence the EF strength above 0.15 V/Å can be considered as threshold filed strength for organic molecular conductance. All these theoretical investigations provide a basic knowledge about the influence of molecular conformation over the conductivity of a molecule in the presence of EF.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-07-01 12:48:51
 
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http://op.niscair.res.in/index.php/IJCA/article/view/41984
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 5 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/41984/465532608
 
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