| Full text | |
| Author(s): |
de Oliveira, Marcelo T.
;
Alves, Julia M. A.
;
Morais, Sara F. de A.
;
Braga, Ataualpa A. C.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | ARKIVOC; v. N/A, p. 19-pg., 2020-01-01. |
| Abstract | |
Building on recent developments, we compare performance of two distinct protocols, namely SMD-mPW1PW91/6-311+G(2d,p) and CPCM-OLYP/pcSseg-2, for the computation of N-15 chemical shifts of nitrogenated aromatic compounds. The latter shows best overall performance (MAD 5.3 ppm) albeit results in chloroform favors the former. [GRAPHICS] . (AU) | |
| FAPESP's process: | 14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes |
| Grantee: | Carlos Roque Duarte Correia |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 13/07375-0 - CeMEAI - Center for Mathematical Sciences Applied to Industry |
| Grantee: | Francisco Louzada Neto |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 13/07600-3 - CIBFar - Center for Innovation in Biodiversity and Drug Discovery |
| Grantee: | Glaucius Oliva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis |
| Grantee: | Ataualpa Albert Carmo Braga |
| Support Opportunities: | Regular Research Grants |