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

Patricio F. Provasi; María Cristina Caputo; Stephan P. A. Sauer; Ibon Alkorta; José Elguero

doi:10.1016/j.comptc.2012.07.002

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

Patricio F. Provasi, María Cristina Caputo, Stephan P. A. Sauer, Ibon Alkorta, José Elguero

Department of Chemistry

14 Citations (Scopus)

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. ...π 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 molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious.

Original language	English
Book series	Theoretical and Computational Chemistry
Volume	998
Pages (from-to)	98-105
Number of pages	8
ISSN	1380-7323
DOIs	https://doi.org/10.1016/j.comptc.2012.07.002
Publication status	Published - 15 Oct 2012

Keywords

Faculty of Science
Quantum Chemistry
Computational Chemistry
NMR Spectroscopy
Spin-spin coupling constant
complexes

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10.1016/j.comptc.2012.07.002

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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. et al.

In: Theoretical and Computational Chemistry, Vol. 998, 15.10.2012, p. 98-105.

Research output: Contribution to journal › Journal article › Research › peer-review

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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. ...π 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 molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious.",

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author = "Provasi, {Patricio F.} and Caputo, {Mar{\'i}a Cristina} and Sauer, {Stephan P. A.} and Ibon Alkorta and Jos{\'e} Elguero",

year = "2012",

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day = "15",

doi = "10.1016/j.comptc.2012.07.002",

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AU - Provasi, Patricio F.

AU - Caputo, María Cristina

AU - Sauer, Stephan P. A.

AU - Alkorta, Ibon

AU - Elguero, José

PY - 2012/10/15

Y1 - 2012/10/15

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. ...π 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 molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride 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. ...π 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 molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride 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

SN - 1380-7323

VL - 998

SP - 98

EP - 105

JO - Theoretical and Computational Chemistry

JF - Theoretical and Computational Chemistry

ER -

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

Abstract

Keywords

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