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 - 2012/10/15
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 -