Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

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Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants. / Provasi, Patricio F.; Caputo, María Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José.

I: Theoretical and Computational Chemistry, Bind 998, 2012, s. 98-105.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Provasi, PF, Caputo, MC, Sauer, SPA, Alkorta, I & Elguero, J 2012, 'Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants', Theoretical and Computational Chemistry, bind 998, s. 98-105. https://doi.org/10.1016/j.comptc.2012.07.002

APA

Provasi, P. F., Caputo, M. C., Sauer, S. P. A., Alkorta, I., & Elguero, J. (2012). Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants. Theoretical and Computational Chemistry, 998, 98-105. https://doi.org/10.1016/j.comptc.2012.07.002

Vancouver

Provasi PF, Caputo MC, Sauer SPA, Alkorta I, Elguero J. Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants. Theoretical and Computational Chemistry. 2012;998:98-105. https://doi.org/10.1016/j.comptc.2012.07.002

Author

Provasi, Patricio F. ; Caputo, María Cristina ; Sauer, Stephan P. A. ; Alkorta, Ibon ; Elguero, José. / Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants. I: Theoretical and Computational Chemistry. 2012 ; Bind 998. s. 98-105.

Bibtex

@article{18e7c3cd585f46ebad0e00e3f43a98fb,
title = "Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants",
abstract = "A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride acid. The sensitivity shown by these coupling constants to the presence of the hydrogen fluoride acid is quite notorious.",
keywords = "Faculty of Science, Quantum Chemistry, Computational Chemistry, NMR Spectroscopy, Spin-spin coupling constant, complexes",
author = "Provasi, {Patricio F.} and Caputo, {Mar{\'i}a Cristina} and Sauer, {Stephan P. A.} and Ibon Alkorta and Jos{\'e} Elguero",
year = "2012",
doi = "10.1016/j.comptc.2012.07.002",
language = "English",
volume = "998",
pages = "98--105",
journal = "Theoretical and Computational Chemistry",
issn = "1380-7323",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

AU - Provasi, Patricio F.

AU - Caputo, María Cristina

AU - Sauer, Stephan P. A.

AU - Alkorta, Ibon

AU - Elguero, José

PY - 2012

Y1 - 2012

N2 - A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride acid. The sensitivity shown by these coupling constants to the presence of the hydrogen fluoride acid is quite notorious.

AB - A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride acid. The sensitivity shown by these coupling constants to the presence of the hydrogen fluoride acid is quite notorious.

KW - Faculty of Science

KW - Quantum Chemistry

KW - Computational Chemistry

KW - NMR Spectroscopy

KW - Spin-spin coupling constant

KW - complexes

U2 - 10.1016/j.comptc.2012.07.002

DO - 10.1016/j.comptc.2012.07.002

M3 - Journal article

VL - 998

SP - 98

EP - 105

JO - Theoretical and Computational Chemistry

JF - Theoretical and Computational Chemistry

SN - 1380-7323

ER -

ID: 38379355