Analysis of the interactions in FCCF: (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants

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Analysis of the interactions in FCCF : (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants. / Caputo, María Cristina; Alkorta, Ibon; Provasi, Patricio F.; Sauer, Stephan P. A.

In: Molecular Physics, Vol. 116, No. 18, 2018, p. 2396-2405.

Research output: Contribution to journalJournal articleResearchpeer-review

Harvard

Caputo, MC, Alkorta, I, Provasi, PF & Sauer, SPA 2018, 'Analysis of the interactions in FCCF: (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants', Molecular Physics, vol. 116, no. 18, pp. 2396-2405. https://doi.org/10.1080/00268976.2018.1488006

APA

Caputo, M. C., Alkorta, I., Provasi, P. F., & Sauer, S. P. A. (2018). Analysis of the interactions in FCCF: (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants. Molecular Physics, 116(18), 2396-2405. https://doi.org/10.1080/00268976.2018.1488006

Vancouver

Caputo MC, Alkorta I, Provasi PF, Sauer SPA. Analysis of the interactions in FCCF: (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants. Molecular Physics. 2018;116(18):2396-2405. https://doi.org/10.1080/00268976.2018.1488006

Author

Caputo, María Cristina ; Alkorta, Ibon ; Provasi, Patricio F. ; Sauer, Stephan P. A. / Analysis of the interactions in FCCF : (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants. In: Molecular Physics. 2018 ; Vol. 116, No. 18. pp. 2396-2405.

Bibtex

@article{98e47a3d8c6144298a21973652069ff6,
title = "Analysis of the interactions in FCCF: (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants",
abstract = "A theoretical study of FCCF:(H2O) n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds and O···FC tetrel 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 water molecules. The sensitivity shown by these coupling constants to the presence of water molecules is quite notorious and can provide information on the bonding structure of the molecule.",
keywords = "The Faculty of Science, Hydrogen bonds, Hydrogen Bonding, NMR Spectroscopy, spin-spin coupling constants, difluoroethyne, weak interactions, tetrel bond, Coupled Cluster",
author = "Caputo, {Mar{\'i}a Cristina} and Ibon Alkorta and Provasi, {Patricio F.} and Sauer, {Stephan P. A.}",
year = "2018",
doi = "10.1080/00268976.2018.1488006",
language = "English",
volume = "116",
pages = "2396--2405",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "18",

}

RIS

TY - JOUR

T1 - Analysis of the interactions in FCCF

T2 - (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants

AU - Caputo, María Cristina

AU - Alkorta, Ibon

AU - Provasi, Patricio F.

AU - Sauer, Stephan P. A.

PY - 2018

Y1 - 2018

N2 - A theoretical study of FCCF:(H2O) n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds and O···FC tetrel 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 water molecules. The sensitivity shown by these coupling constants to the presence of water molecules is quite notorious and can provide information on the bonding structure of the molecule.

AB - A theoretical study of FCCF:(H2O) n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds and O···FC tetrel 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 water molecules. The sensitivity shown by these coupling constants to the presence of water molecules is quite notorious and can provide information on the bonding structure of the molecule.

KW - The Faculty of Science

KW - Hydrogen bonds

KW - Hydrogen Bonding

KW - NMR Spectroscopy

KW - spin-spin coupling constants

KW - difluoroethyne

KW - weak interactions

KW - tetrel bond

KW - Coupled Cluster

U2 - 10.1080/00268976.2018.1488006

DO - 10.1080/00268976.2018.1488006

M3 - Journal article

VL - 116

SP - 2396

EP - 2405

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 18

ER -

ID: 197001970