STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK and 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, vol. 34, No 22, p. 1890-1898. ISSN 0192-8651. doi:10.1002/jcc.23334.
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Basic information
Original name 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
Authors STANDARA, Stanislav (203 Czech Republic, belonging to the institution), Petr KULHÁNEK (203 Czech Republic, belonging to the institution), Radek MAREK (203 Czech Republic, guarantor, belonging to the institution) and Michal STRAKA (203 Czech Republic, belonging to the institution).
Edition Journal of Computational Chemistry, New York, John Wiley & Sons, 2013, 0192-8651.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United States of America
Confidentiality degree is not subject to a state or trade secret
WWW DOI: 10.1002/jcc.23334 Inside Cover
Impact factor Impact factor: 3.601
RIV identification code RIV/00216224:14740/13:00068377
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.1002/jcc.23334
UT WoS 000321437900004
Keywords in English 129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects
Tags 129Xe NMR, BIOLOGICAL ACTIVITY, BPPT, chemical shifts, guest-host systems, NMR, Quantum Chemical Calculations, relativistic effects, rivok, Xenon
Tags International impact, Reviewed
Changed by Changed by: Olga Křížová, učo 56639. Changed: 25. 4. 2014 16:19.
Abstract
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.
Links
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
286154, interní kód MUName: SYLICA - Synergies of Life and Material Sciences to Create a New Future (Acronym: SYLICA)
Investor: European Union, Capacities
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