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

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

doi:10.1080/00268976.2018.1488006

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

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

Kemisk Institut

5 Citationer (Scopus)

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 exceptional 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.

Originalsprog	Engelsk
Tidsskrift	Molecular Physics
Vol/bind	116
Udgave nummer	18
Sider (fra-til)	2396-2405
Antal sider	10
ISSN	0026-8976
DOI	https://doi.org/10.1080/00268976.2018.1488006
Status	Udgivet - 17 sep. 2018

Emneord

Det Natur- og Biovidenskabelige Fakultet

Adgang til dokumentet

10.1080/00268976.2018.1488006

Citationsformater

@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 exceptional 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 = "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",

month = sep,

day = "17",

doi = "10.1080/00268976.2018.1488006",

language = "English",

volume = "116",

pages = "2396--2405",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor & Francis",

number = "18",

}

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 - 2018/9/17

Y1 - 2018/9/17

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 exceptional 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 exceptional 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 - 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

SN - 0026-8976

VL - 116

SP - 2396

EP - 2405

JO - Molecular Physics

JF - Molecular Physics

IS - 18

ER -