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, 17.09.2018, p. 2396-2405.Research output: Contribution to journal › Journal article › Research › peer-review
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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 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 - 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