Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/22025
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dc.contributor.authorRao, Bojja Rajeshwar-
dc.date.accessioned2013-10-15T06:17:32Z-
dc.date.available2013-10-15T06:17:32Z-
dc.date.issued2002-08-
dc.identifier.issn0975-0983(Online); 0376-4699(Print)-
dc.identifier.urihttp://hdl.handle.net/123456789/22025-
dc.description1702-1706en_US
dc.description.abstractThe geometry and electronic structure of α-methyldopa molecule having various reaction centers have been fully optimized by semi-empirical molecular orbital AM1 calculations. Furthermore, the effect of conformational changes on the electronic properties has been studied. In this connection, the heats of formation, dipole moments, ionization potentials, full atomic charges, and energies of frontier molecular orbital (EHOMO and ELUMO) have been calculated and discussed. The mechanism of protonation in α-methyldopa has been studied by using the comparison of net charges on nitrogen and oxygen atoms in the different positions of the molecule. The conformational analyses of protonated species and zwitterion have also been performed by AM1 method and their stable conformations determined.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-B Vol.41B(08) [August 2002]en_US
dc.titleAM1 study on the conformations of α-methyldopaen_US
dc.typeArticleen_US
Appears in Collections:IJC-B Vol.41B(08) [August 2002]

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