Accurate Calculation of Chemical Shifts in Highly Dynamic H2@C60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme-Reference-Cited by-同舟云学术

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Accurate Calculation of Chemical Shifts in Highly Dynamic H2@C60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme

Published:2011-04-25 Issue:10 Volume:13 Page:2528-2531
ISSN:1523-7060
Container-title:Organic Letters
language:en
Short-container-title:Org. Lett.

Author:

Jiménez-Osés Gonzalo¹,García José I.²,Corzana Francisco³,Elguero José⁴

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States

2. Departamento de Química Orgánica, Universidad de Zaragoza-CSIC, 50009 Zaragoza, Spain

3. Departamento de Química Universidad de La Rioja, 26006 Logroño, Spain

4. Instituto de Química Médica (CSIC), Serrano 117, 28006 Madrid, Spain

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ol2004116

Reference41 articles.

1. Encapsulation of Molecular Hydrogen in Fullerene C 60 by Organic Synthesis

2. Synthesis and Properties of Endohedral C60 Encapsulating Molecular Hydrogen

3. Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60

4. Does H2 Rotate Freely Inside Fullerenes?

5. Hydrogen Molecules inside Fullerene C70: Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C60

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3. An Androsterone‐H 2 @C 60 hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS‐Cov‐2;ChemPlusChem;2021-02-04

4. Quantum fluctuations of a fullerene cage modulate its internal magnetic environment;Physical Chemistry Chemical Physics;2018

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