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

J 2013

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

BABINSKÝ, Martin, Kateřina BOUZKOVÁ, Matej PIPÍŠKA, Lucie NOVOSADOVÁ, Radek MAREK et. al.

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

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

Abstract

V originále

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

Files attached

JPCA13_117_497.pdf

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Citovat

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.

@article{1079525,
   author = {Babinský, Martin and Bouzková, Kateřina and Pipíška, Matej and Novosadová, Lucie and Marek, Radek},
   article_location = {WASHINGTON, DC},
   article_number = {2},
   doi = {http://dx.doi.org/10.1021/jp310967b},
   keywords = {Nuclear magnetic resonance; Chemical shift tensor; Electron deformation density; Shielding deformation density; Hydrogen bonding},
   language = {eng},
   issn = {1089-5639},
   journal = {The Journal of Physical Chemistry A},
   title = {Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities},
   url = {http://dx.doi.org/10.1021/jp310967b},
   volume = {117},
   year = {2013}
}

TY  - JOUR
ID  - 1079525
AU  - Babinský, Martin - Bouzková, Kateřina - Pipíška, Matej - Novosadová, Lucie - Marek, Radek
PY  - 2013
TI  - Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities
JF  - The Journal of Physical Chemistry A
VL  - 117
IS  - 2
SP  - 497-503
EP  - 497-503
PB  - American Chemical Society
SN  - 10895639
KW  - Nuclear magnetic resonance
KW  - Chemical shift tensor
KW  - Electron deformation density
KW  - Shielding deformation density
KW  - Hydrogen bonding
UR  - http://dx.doi.org/10.1021/jp310967b
L2  - http://dx.doi.org/10.1021/jp310967b
N2  - 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.
ER  -

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. \textit{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.

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