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 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. Available from: https://dx.doi.org/10.1002/jcc.23334.

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

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 project: Name: CEITEC - central european institute of technology
• 286154, interní kód MU: Name: SYLICA - Synergies of Life and Material Sciences to Create a New Future (Acronym: SYLICA)

Investor: European Union, Capacities