Calculation of NMR Tensors

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abstract

This chapter focuses on the use of solid-state nuclear magnetic resonance (SSNMR) for studying small pharmaceutical molecules in synergy with theoretical calculations of NMR parameters. It emphasizes computer modeling of chemical shift tensors (CSTs) to overcome the difficulty in using experimental chemical shifts (CSs) alone to determine specific structural features. The chapter provides a brief review of the most relevant computational methods employed to calculate NMR chemical shieldings, and reports a number of case studies where computer modeling is used in tandem with SSNMR spectroscopy and X-ray diffraction (XRD) to provide structure details in solid active pharmaceutical ingredients (APIs). It focuses on correlating calculated NMR parameters with relevant structure features. The applications of nucleus-independent chemical shifts (NICS) values and maps are quite diverse, and are predominantly used in the characterization of molecular aromaticity and the quantification of induced ring currents, sometimes focusing on their topological particularities.

authors

L. Mafra, S. M. Santos, M. Sardo, F. Heather

our authors

foto Luís Mafra

Luís Mafra

Principal Researcher
foto Sérgio Miguel Fernandes dos Santos

Sérgio Miguel Fernandes dos Santos

Assistant Researcher

Groups

G1 - Porous Materials and Nanosystems
G6 - Virtual Materials and Artificial Intelligence

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Publication Details

type
Book Chapter
year
2016
Book Title
Computational Pharmaceutical Solid State Chemistry
editors
Yuriy A. Abramov
publisher
John Wiley & Sons, Inc
isbn
978-1-118-70074-7
book digital object identifier
10.1002/9781118700686.ch12
link
http://onlinelibrary.wiley.com/doi/10.1002/9781118700686.ch12/summary

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