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Title: AM1 study on the conformations of zwitterions of 6-aminopenicillanic acid (6-APA)
Authors: Rao, Bojja Rajeshwar
Lingamurthy, S
Keywords: 6-APA
frontier molecular orbital
Issue Date: May-2006
Publisher: CSIR
Series/Report no.: <b>Int.Cl.<sup>8</sup> C 07 D</b>
Abstract: The geometry and electronic structure of zwitterions of 6-aminopenicillanic acid (6-APA) have been optimized and calculated by semi-empirical molecular orbital AM1 method. The mechanism of formation of zwitterions of 6-APA has been studied by comparison of the different positions of net charges on nitrogen atoms in the molecule. In this connection, the heats of formation (<img src='/image/spc_char/delta.gif' border=0>H<sub>f</sub>˚), dipole moments (<img src='/image/spc_char/micro.gif' border=0>), ionization potentials (IP), full atomic charges, and energies of frontier molecular orbital (E<sub>HOMO</sub> and E<sub>LUMO</sub>) have been performed and discussed. The effect of conformational changes and electronic properties of stable conformations have been determined.
Description: 1250-1253
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.45B(05) [May 2006]

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