129Xe NMR chemical shift in Xe@C60 calculated at experimental
conditions: Essential role of the relativity, dynamics, and
explicit solvent

J 2013

129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK a Michal STRAKA

Základní údaje

Originální název

129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

Autoři

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

Vydání

Journal of Computational Chemistry, New York, John Wiley & Sons, 2013, 0192-8651

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: 10.1002/jcc.23334 Inside Cover

Impakt faktor

Impact factor: 3.601

Kód RIV

RIV/00216224:14740/13:00068377

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1002/jcc.23334

UT WoS

000321437900004

Klíčová slova anglicky

129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects

Štítky

129Xe NMR, BIOLOGICAL ACTIVITY, BPPT, chemical shifts, guest-host systems, NMR, Quantum Chemical Calculations, relativistic effects, rivok, Xenon

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 25. 4. 2014 16:19, Olga Křížová

Anotace

V originále

The isotropic 129Xe NMR chemical shift for Xe@C60 dissolved in benzene is calculated by piecewise approximation to simulate the real experimental conditions and to evaluate the role of different physical factors influencing the 129Xe NMR chemical shift. The developed computational protocol serves as a prototype for calculations of 129Xe NMR in different Xe atom guest-host systems.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

286154, interní kód MU

Název: SYLICA - Synergies of Life and Material Sciences to Create a New Future (Akronym: SYLICA)

Investor: Evropská unie, SYLICA - Synergies of Life and Material Sciences to Create a New Future, Kapacity

Přiložené soubory

JCC13_34_1890_jcc23334.pdf

Požádat o autorskou verzi souboru

Cover_jcc23389.pdf

Požádat o autorskou verzi souboru

Citovat

STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK a Michal STRAKA. 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent. Journal of Computational Chemistry. New York: John Wiley & Sons, 2013, roč. 34, č. 22, s. 1890-1898. ISSN 0192-8651. Dostupné z: https://dx.doi.org/10.1002/jcc.23334.

@article{1107893,
   author = {Standara, Stanislav and Kulhánek, Petr and Marek, Radek and Straka, Michal},
   article_location = {New York},
   article_number = {22},
   doi = {http://dx.doi.org/10.1002/jcc.23334},
   keywords = {129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects},
   language = {eng},
   issn = {0192-8651},
   journal = {Journal of Computational Chemistry},
   title = {129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent},
   url = {http://dx.doi.org/10.1002/jcc.23334},
   volume = {34},
   year = {2013}
}

TY  - JOUR
ID  - 1107893
AU  - Standara, Stanislav - Kulhánek, Petr - Marek, Radek - Straka, Michal
PY  - 2013
TI  - 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
JF  - Journal of Computational Chemistry
VL  - 34
IS  - 22
SP  - 1890-1898
EP  - 1890-1898
PB  - John Wiley & Sons
SN  - 01928651
KW  - 129Xe NMR
KW  - Xe@C60
KW  - dynamical averaging
KW  - explicit solvent
KW  - relativistic effects
UR  - http://dx.doi.org/10.1002/jcc.23334
L2  - http://dx.doi.org/10.1002/jcc.23334
N2  - The isotropic 129Xe NMR chemical shift for Xe@C60 dissolved in benzene is calculated by piecewise approximation to simulate the real experimental conditions and to evaluate the role of different physical factors influencing the 129Xe NMR chemical shift. The developed computational protocol serves as a prototype for calculations of 129Xe NMR in different Xe atom guest-host systems.
ER  -

STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK a Michal STRAKA. 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent. \textit{Journal of Computational Chemistry}. New York: John Wiley \&{} Sons, 2013, roč.~34, č.~22, s.~1890-1898. ISSN~0192-8651. Dostupné z: https://dx.doi.org/10.1002/jcc.23334.

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