Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities

BABINSKÝ, Martin, Kateřina BOUZKOVÁ, Matej PIPÍŠKA, Lucie NOVOSADOVÁ and Radek MAREK. Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities. The Journal of Physical Chemistry A. WASHINGTON, DC: American Chemical Society, 2013, vol. 117, No 2, p. 497-503. ISSN 1089-5639. Available from: https://dx.doi.org/10.1021/jp310967b.

Basic information

• Original name: Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities
• Authors: BABINSKÝ, Martin (703 Slovakia, belonging to the institution), Kateřina BOUZKOVÁ (203 Czech Republic, belonging to the institution), Matej PIPÍŠKA (703 Slovakia, belonging to the institution), Lucie NOVOSADOVÁ (203 Czech Republic, belonging to the institution) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution).
• Edition: The Journal of Physical Chemistry A, WASHINGTON, DC, American Chemical Society, 2013, 1089-5639.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: United States of America
• Confidentiality degree: is not subject to a state or trade secret
• WWW: Full Text
• Impact factor: Impact factor: 2.775
• RIV identification code: RIV/00216224:14740/13:00065973
• Organization unit: Central European Institute of Technology
• Doi: http://dx.doi.org/10.1021/jp310967b
• UT WoS: 000313920200026
• Keywords in English: Nuclear magnetic resonance; Chemical shift tensor; Electron deformation density; Shielding deformation density; Hydrogen bonding
• Tags: rivok
• Tags: International impact, Reviewed

Abstract

The relationship between the NMR observables and the supramolecular structure of any system is not straightforward. In this work we examine the influence of the crystal packing for three purine derivatives (hypoxanthine, theobromine, and 6-(2-methoxy)benzylaminopurine) on the principal components of the NMR chemical shift tensors (CSTs). We employ density functional calculations to obtain various molecular properties (the ground-state electron density, the magnitudes and orientations of the components of NMR chemical shift tensor, and the spatial distribution of the isotropic magnetic shielding) for the isolated molecules and for the molecules embedded in supramolecular clusters modeling the crystal environment and evaluate their differences. The concept has enabled us to rationalize the effect of the crystal packing on the NMR CSTs in terms of the redistribution of the ground-state electron density induced by intermolecular interactions in the solid state.

Links

• GAP206/11/0550, research and development project: Name: NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů (Acronym: ssNMR)

Investor: Czech Science Foundation

• LM2010005, research and development project: Name: Velká infrastruktura CESNET (Acronym: VI CESNET)

Investor: Ministry of Education, Youth and Sports of the CR