AM1 study of the electronic structure of 7-aminodeacetoxycephalosporanic acid (7-ADCA)
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
AM1 study of the electronic structure of 7-aminodeacetoxycephalosporanic acid (7-ADCA)
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| Creator |
Rao, Bojja Rajeshwar
Rao, D Chandra Sekhar Reddy, Ch Sanjeeva |
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| Subject |
AM1
Frontier molecular orbital Conformations Isoelectric point |
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| Description |
308-312
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 (ΔH<sub>f</sub>°), dipole moments (<img src='/image/spc_char/micro.gif' border=0>), full atomic charges, and energies of frontier molecular orbitals (E<sub>HOMO</sub> and E<sub>LUMO</sub>) 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. |
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| Date |
2012-01-14T19:04:13Z
2012-01-14T19:04:13Z 2012-01 |
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| Type |
Article
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| Identifier |
0975-0983(Online); 0376-4699(Print)
http://hdl.handle.net/123456789/13398 |
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| Language |
en_US
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Publisher |
NISCAIR-CSIR, India
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| Source |
IJC-B Vol.51B(01) [January 2012]
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