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Title: AM1 study on the conformations of α-methyldopa
Authors: Rao, Bojja Rajeshwar
Issue Date: Aug-2002
Publisher: NISCAIR-CSIR, India
Abstract: The 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.
Page(s): 1702-1706
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.41B(08) [August 2002]

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