Simulations of 129 Xe NMR chemical shift of atomic xenon
dissolved in liquid benzene

J 2011

Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK, Jan HORNÍČEK, Petr BOUŘ et. al.

Basic information

Original name

Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

Authors

STANDARA, Stanislav (203 Czech Republic, belonging to the institution), Petr KULHÁNEK (203 Czech Republic, belonging to the institution), Radek MAREK (203 Czech Republic, belonging to the institution), Jan HORNÍČEK (203 Czech Republic), Petr BOUŘ (203 Czech Republic) and Michal STRAKA (203 Czech Republic, guarantor)

Edition

Theoretical Chemistry Accounts, SPRINGER, 2011, 1432-881X

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:

DOI: 10.1007/s00214-011-0930-z

Impact factor

Impact factor: 2.162

RIV identification code

RIV/00216224:14740/11:00052404

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1007/s00214-011-0930-z

UT WoS

000290572300039

Keywords in English

Breit–Pauli perturbation theory; Density functional theory; Dynamical averaging; Relativistic effects; Xe NMR chemical shift

Abstract

V originále

The isotropic 129Xe NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of 129Xe nuclear magnetic shielding. Snapshots from the molecular dynamics trajectory of xenon atom in a periodic box of benzene molecules were used for the quantum chemical calculations of isotropic 129Xe chemical shift using nonrelativistic density func- tional theory as well as relativistic Breit–Pauli perturbation corrections. Thus, the correlation and relativistic effects as well as the temperature and dynamics effects could be included in the calculations. Theoretical results are in a very good agreement with the experimental data. The most of the experimentally observed isotropic 129Xe shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total 129Xe chemical shift.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

MSM0021622413, plan (intention)

Name: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment

205872, interní kód MU

Name: Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions (Acronym: POSTBIOMIN)

Investor: European Union, Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions, Capacities

Files attached

TCA11_129_677.pdf

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Citovat

STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK, Jan HORNÍČEK, Petr BOUŘ and Michal STRAKA. Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene. Theoretical Chemistry Accounts. SPRINGER, 2011, vol. 129, 3-5, p. 677-684. ISSN 1432-881X. Available from: https://dx.doi.org/10.1007/s00214-011-0930-z.

@article{940595,
   author = {Standara, Stanislav and Kulhánek, Petr and Marek, Radek and Horníček, Jan and Bouř, Petr and Straka, Michal},
   article_number = {3-5},
   doi = {http://dx.doi.org/10.1007/s00214-011-0930-z},
   keywords = {Breit–Pauli perturbation theory; Density functional theory; Dynamical averaging; Relativistic effects; Xe NMR chemical shift},
   language = {eng},
   issn = {1432-881X},
   journal = {Theoretical Chemistry Accounts},
   title = {Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene},
   url = {http://dx.doi.org/10.1007/s00214-011-0930-z},
   volume = {129},
   year = {2011}
}

TY  - JOUR
ID  - 940595
AU  - Standara, Stanislav - Kulhánek, Petr - Marek, Radek - Horníček, Jan - Bouř, Petr - Straka, Michal
PY  - 2011
TI  - Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene
JF  - Theoretical Chemistry Accounts
VL  - 129
IS  - 3-5
SP  - 677-684
EP  - 677-684
PB  - SPRINGER
SN  - 1432881X
KW  - Breit–Pauli perturbation theory
KW  - Density functional theory
KW  - Dynamical averaging
KW  - Relativistic effects
KW  - Xe NMR chemical shift
UR  - http://dx.doi.org/10.1007/s00214-011-0930-z
L2  - http://dx.doi.org/10.1007/s00214-011-0930-z
N2  - The isotropic 129Xe NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of 129Xe nuclear magnetic shielding. Snapshots from the molecular dynamics trajectory of xenon atom in a periodic box of benzene molecules were used for the quantum chemical calculations of isotropic 129Xe chemical shift using nonrelativistic density func- tional theory as well as relativistic Breit–Pauli perturbation corrections. Thus, the correlation and relativistic effects as well as the temperature and dynamics effects could be included in the calculations. Theoretical results are in a very good agreement with the experimental data. The most of the experimentally observed isotropic 129Xe shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total 129Xe chemical shift.
ER  -

STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK, Jan HORNÍČEK, Petr BOUŘ and Michal STRAKA. Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene. \textit{Theoretical Chemistry Accounts}. SPRINGER, 2011, vol.~129, 3-5, p.~677-684. ISSN~1432-881X. Available from: https://dx.doi.org/10.1007/s00214-011-0930-z.

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