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.

Základní údaje

Originální název

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

Autoři

BABINSKÝ, Martin; Kateřina BOUZKOVÁ ; Matej PIPÍŠKA; Lucie NOVOSADOVÁ a Radek MAREK

Vydání

The Journal of Physical Chemistry A, WASHINGTON, DC, American Chemical Society, 2013, 1089-5639

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

Full Text

Impakt faktor

Impact factor: 2.775

Kód RIV

RIV/00216224:14740/13:00065973

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1021/jp310967b

UT WoS

000313920200026

EID Scopus

2-s2.0-84872502934

Klíčová slova anglicky

Nuclear magnetic resonance; Chemical shift tensor; Electron deformation density; Shielding deformation density; Hydrogen bonding

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 17. 12. 2019 10:13, Mgr. Marie Novosadová Šípková, DiS.

Anotace

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.

Návaznosti

GAP206/11/0550, projekt VaV

Název: NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů (Akronym: ssNMR)

Investor: Grantová agentura ČR, NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů

LM2010005, projekt VaV

Název: Velká infrastruktura CESNET (Akronym: VI CESNET)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Velká infrastruktura CESNET

Přiložené soubory

JPCA13_117_497.pdf

Požádat o autorskou verzi souboru

Citovat

BABINSKÝ, Martin; Kateřina BOUZKOVÁ; Matej PIPÍŠKA; Lucie NOVOSADOVÁ a 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, roč. 117, č. 2, s. 497-503. ISSN 1089-5639. Dostupné z: https://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 = {https://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 a 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, roč.~117, č.~2, s.~497-503. ISSN~1089-5639. Dostupné z: https://doi.org/10.1021/jp310967b.

Přehled o publikaci