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

被引:33
作者
Babinsky, Martin [1 ,2 ]
Bouzkova, Katerina [1 ]
Pipiska, Matej [1 ]
Novosadova, Lucie [1 ]
Marek, Radek [1 ,2 ,3 ]
机构
[1] Masaryk Univ, Fac Sci, CEITEC Cent European Inst Technol, Brno 62500, Czech Republic
[2] Masaryk Univ, Fac Sci, Natl Ctr Biomol Res, Brno 62500, Czech Republic
[3] Masaryk Univ, Fac Sci, Dept Chem, Brno 62500, Czech Republic
关键词
GAUSSIAN-BASIS SETS; HIGH-RESOLUTION H-1; HYDROGEN-BONDS; MOLECULAR CALCULATIONS; ATOMS; SPECTROSCOPY; DERIVATIVES; ENERGIES; SYSTEMS;
D O I
10.1021/jp310967b
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:497 / 503
页数:7
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