Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/57484
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dc.contributor.authorKarthika, C-
dc.contributor.authorPraveena, R-
dc.contributor.authorSadasivam, K-
dc.date.accessioned2021-06-15T07:44:31Z-
dc.date.available2021-06-15T07:44:31Z-
dc.date.issued2021-05-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.identifier.urihttp://nopr.niscair.res.in/handle/123456789/57484-
dc.description700-704en_US
dc.description.abstractThe influence of external electrical field (EF) over the trans and cis 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 (trans and cis 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.en_US
dc.language.isoen_USen_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.60A(05) [May 2021]en_US
dc.subjectDFTen_US
dc.subjectAzobenzeneen_US
dc.subjectMolecular orbitalsen_US
dc.subjectCharge distributionen_US
dc.subjectNBOen_US
dc.titleA DFT approach to analyze charge transfer path through trans and cis isomers of azobenzeneen_US
dc.typeArticleen_US
Appears in Collections:IJC-A Vol.60A(05) [May 2021]

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