Predicting the structure and NMR coupling constant 1J(129Xe–19F) of XeF6 using quantum mechanics methods-Reference-Cited by-同舟云学术

Predicting the structure and NMR coupling constant 1J(129Xe–19F) of XeF6 using quantum mechanics methods

Published:2021 Issue:12 Volume:23 Page:7240-7246
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Paschoal Diego F. S.¹²³⁴⁵^ORCID,Dos Santos Hélio F.⁶⁷⁸⁹⁵

Affiliation:

1. NQTCM: Núcleo de Química Teórica e Computacional de Macaé

2. Polo Ajuda

3. Universidade Federal do Rio de Janeiro

4. Macaé

5. Brazil

6. NEQC: Núcleo de Estudos em Quimica Computacional

7. Departamento de Química – ICE

8. Universidade Federal de Juiz de Fora

9. Juiz de Fora

Abstract

For predicting the ¹J(¹²⁹Xe–¹⁹F) coupling constant, the (XeF₆)₄ structure must be considered. At BMK/NMR-DKH//BH and HLYP/def2-SVP level, our calculated value of e−308 Hz for ¹J(¹²⁹Xee–¹⁹F) presented a relative deivation of only 7% in relation to the experimental value of −331.7 Hz.

Funder

Fundação de Amparo à Pesquisa do Estado de Minas Gerais

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06555B

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