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|Title:||AM1 study on the conformations of 6-aminopenicillanic acid|
|Authors:||Rao, Bojja Rajeshwar|
|Abstract:||The geometry and electronic structure of 6-aminopenicillanic acid (6-APA) molecule having various reaction centers have been fully optimized and calculated by semi-empirical molecular orbital AM1 method. 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 6-APA has been studied by comparison of net charges on nitrogen atoms in the different positions of the molecule. The conformational analyses of mono- and di-protonated species have also been performed by AM1 and their stable conformations determined.|
|Appears in Collections:||IJC-B Vol.41B(08) [August 2002]|
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