Isolation and evaluation of commensal lactic acid bacteria effectiveness and a pro...
| Full text | |
| Author(s): |
Romero Rocha, Carlos Murilo
[1]
;
Rosario Rodrigues, Jose Augusto
[1]
;
Samenho Moran, Paulo Jose
[1]
;
Custodio, Rogerio
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Estadual Campinas, Inst Quim, BR-13083970 Sao Paulo - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | Journal of Molecular Modeling; v. 20, n. 12 DEC 2014. |
| Web of Science Citations: | 5 |
| Abstract | |
G3(MP2)//B3-CEP theory was applied to study the mechanism of phenol nitration in the gas phase, as promoted by the electrophile NO2+. The results of studying this mechanism at the G3(MP2)//B3-CEP level pointed to the occurrence of a single-electron transfer (SET) from the aromatic pi-system to the nitronium ion prior to sigma-complex formation. The formation of an initial pi-complex between the nitronium ion and phenol was not observed. Excellent agreement between the activation barriers predicted by G3(MP2)//B3-CEP and those yielded by other, more accurate, versions of the G3 theory showed that the former is a useful tool for studying reaction mechanisms, as G3(MP2)//B3-CEP is much less computationally expensive than other high-level methods. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support type: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |