In:
Journal of Theoretical and Computational Chemistry, World Scientific Pub Co Pte Ltd, Vol. 13, No. 07 ( 2014-11), p. 1450060-
Kurzfassung:
A theoretical study of hydrogen bonds and dihydrogen bonds formed by ethyl cation, hydrocarbons and magnesium hydride is presented with calculations performed at the BHandHLYP/6-31G(d,p) level of theory. The structural results and IR analyses demonstrated great insights, mainly the strengthening and weakness of the CC bond of the ethyl cation and π or pseudo-π bonds, respectively. The interaction strength was measured through the supermolecule as well as by means of additional approaches. The QTAIM calculations were applied to characterize not only the intermolecular interactions but specifically the covalent character in the H + ⋯ π, H + ⋯ pseudo-π and H + ⋯ H contacts. The NBO calculations were useful to interpret the polarization on the CC bond and whether this effect is related with the bond length reduction as well as increase of charge density and frequency shifts.
Materialart:
Online-Ressource
ISSN:
0219-6336
,
1793-6888
DOI:
10.1142/S0219633614500606
Sprache:
Englisch
Verlag:
World Scientific Pub Co Pte Ltd
Publikationsdatum:
2014
Permalink