Prediction of N-15 NMR chemical shifts for nitrogenated aromatic compounds

Author(s)

de Oliveira, Marcelo T. ; Alves, Julia M. A. ; Morais, Sara F. de A. ; Braga, Ataualpa A. C.

• 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