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.

Základní údaje

Originální název

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

Autoři

STANDARA, Stanislav (203 Česká republika, domácí), Petr KULHÁNEK (203 Česká republika, domácí), Radek MAREK (203 Česká republika, domácí), Jan HORNÍČEK (203 Česká republika), Petr BOUŘ (203 Česká republika) a Michal STRAKA (203 Česká republika, garant)

Vydání

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

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

DOI: 10.1007/s00214-011-0930-z

Impakt faktor

Impact factor: 2.162

Kód RIV

RIV/00216224:14740/11:00052404

Organizační jednotka

Středoevropský technologický institut

DOI

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

UT WoS

000290572300039

Klíčová slova anglicky

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

Štítky

ok, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 18. 1. 2017 15:15, prof. RNDr. Radek Marek, Ph.D.

Anotace

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

MSM0021622413, záměr

Název: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Proteiny v metabolismu a při interakci organismů s prostředím

205872, interní kód MU

Název: Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions (Akronym: POSTBIOMIN)

Investor: Evropská unie, Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions, Kapacity

Přiložené soubory

TCA11_129_677.pdf

Požádat o autorskou verzi souboru

Citovat

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

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