Theoretical Investigation of the Weakly Dihydrogen Bonded Complexes FArCCH..HBeX (X=H, F, Cl, Br)
Document Type
Article
Journal/Book Title
The Journal of Physical Chemistry A
Publication Date
2005
Publisher
American Chemical Society
Volume
109
Issue
28
First Page
6137
Last Page
6139
Abstract
An ab initio computational study of the properties of four linear dihydrogen-bonded complexes formed between the first compound with an Ar−C chemical bond (FArCCH) and HBeX (X = H, F, Cl, and Br) molecules was undertaken at the MP2/6-311++G(2d,2p) level of theory. The calculated complexation energy at MP2 and G2(MP2) levels decreases in the order HBeH···HCCArF > BrBeH···HCCArF > ClBeH···HCCArF > FBeH···HCCArF. The intermolecular stretching frequency, and shifts within the monomers, are compared with the energetic strength of complexation.
Recommended Citation
Solimannejad, M. and Scheiner, Steve, "Theoretical Investigation of the Weakly Dihydrogen Bonded Complexes FArCCH..HBeX (X=H, F, Cl, Br)" (2005). Chemistry and Biochemistry Faculty Publications. Paper 562.
https://digitalcommons.usu.edu/chem_facpub/562
