dc.contributor | Universidade Estadual Paulista (Unesp) | |
dc.contributor | Universitat Jaume I | |
dc.contributor | Universidade Federal de São Carlos (UFSCar) | |
dc.date.accessioned | 2014-05-20T15:10:16Z | |
dc.date.accessioned | 2022-10-05T15:32:40Z | |
dc.date.available | 2014-05-20T15:10:16Z | |
dc.date.available | 2022-10-05T15:32:40Z | |
dc.date.created | 2014-05-20T15:10:16Z | |
dc.date.issued | 1999-07-01 | |
dc.identifier | Química Nova. Sociedade Brasileira de Química, v. 22, n. 4, p. 501-505, 1999. | |
dc.identifier | 0100-4042 | |
dc.identifier | http://hdl.handle.net/11449/27562 | |
dc.identifier | 10.1590/S0100-40421999000400006 | |
dc.identifier | S0100-40421999000400006 | |
dc.identifier | WOS:000081587600006 | |
dc.identifier | 2-s2.0-0004631658 | |
dc.identifier | 6284168579617066 | |
dc.identifier | 4167514050938821 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/3900471 | |
dc.description.abstract | Ab initio Hartree-Fock (HF), Density Functional (B3LYP) and electron correlation (MP2) methods have been used to caracterize the aqueous medium intramolecular hydrogen bond in a-alanine. The 6-31G* and 6-31++G** were taken from Gaussian94 library. We were concerned on the structure of three conformers of a-alanine, in their neutral form plus on the structure of the zwitterionic form (Z). The Z structure is a stationary point at the HF/6-31G* level but it is not when diffuse functions and electron correlation are included. This results shows that the Z form does not exist in the gas phase. The inclusion of solvent effects changed significantly the results obtained in gas phase, therefore this inclusion make the Z form a stationary point within all level of theory, and the relative energy depends dramatically on the level of calculation. | |
dc.language | por | |
dc.publisher | Sociedade Brasileira de Química | |
dc.relation | Química Nova | |
dc.relation | 0.646 | |
dc.relation | 0,255 | |
dc.rights | Acesso aberto | |
dc.source | SciELO | |
dc.subject | ab initio | |
dc.subject | a-alanine | |
dc.subject | solvent | |
dc.title | Estudo ab-initio da a-alanina em meio aquoso | |
dc.type | Artigo | |