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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.:||Int.Cl.8 C 07 D|
|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 (Hf˚), dipole moments (), ionization potentials (IP), full atomic charges, and energies of frontier molecular orbital (EHOMO and ELUMO) 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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