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Indian Journal of Chemistry -Section B (IJC-B) >
IJC-B Vol.51B [2012] >
IJC-B Vol.51B(01) [January 2012] >
| Title: | AM1 study of the electronic structure of 7-aminodeacetoxycephalosporanic acid (7-ADCA) |
| Authors: | Rao, Bojja Rajeshwar
Rao, D Chandra Sekhar
Reddy, Ch Sanjeeva |
| Keywords: | AM1
Frontier molecular orbital
Conformations
Isoelectric point |
| Issue Date: | Jan-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The geometry and electronic structure of
7-aminodeacetoxycephalosporanic acid (7-ADCA) have been fully optimized and
calculated by semi-empirical molecular orbital AM1 method. The mechanism of
protonation at nitrogen atoms of the molecule has been studied by the
comparison of net charges in the different positions. Further, the effect of
conformational changes on the electronic properties has been studied. In this
connection, the heats of formation (ΔHf°), dipole moments ( ), full
atomic charges, and energies of frontier molecular orbitals (EHOMO
and ELUMO) have been calculated and discussed. The conformational
analyses of mono- and di-protonated species have also been performed by AM1
method and their stable conformations determined. |
| Page(s): | 308-312 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Source: | IJC-B Vol.51B(01) [January 2012]
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