Work

A Multi-standard Approach for GIAO 13 C NMR Calculations

Year: 2009

Type: article

Abstract: The influence of the reference standard employed in the calculation of (13)C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistry methods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp(3)- and sp-sp(2)-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate (13)C NMR chemical shift prediction at low computational cost.

Source: The Journal of Organic Chemistry

DOI: 10.1021/jo901234h

Authors: Ariel M. Sarotti, Silvina C. Pellegrinet

Institutions: Consejo Nacional de Investigaciones Científicas y Técnicas, National University of Rosario

Language: English

Topic: Molecular spectroscopy and chirality

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: Universidad Nacional de Rosario, Consejo Nacional de Investigaciones Científicas y Técnicas, Agencia Nacional de Promoción Científica y Tecnológica

Award: G7378882120