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|Title:||AM1 study on the conformations of zwitterions of 6-aminopenicillanic acid (6-APA)|
|Authors:||Rao, Bojja Rajeshwar|
frontier molecular orbital
|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.|
|Appears in Collections:||IJC-B Vol.45B(05) [May 2006]|
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