Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418405 | Journal of Molecular Structure: THEOCHEM | 2007 | 6 Pages |
Abstract
The experimental argon matrix-induced frequency shifts of the νs(FâH) of the complexes FâH···FH, FâH···CO, and FâH···NCH have been simulated extremely well within the framework of polarizable continuum model with integral equation formalism (IEF-PCM) at the B3LYP level of theory with the basis sets 6-311++G(df,pd), 6-311++G(2df,2pd), and 6-311++G(3df,3pd). For the complexes ClâH···NCCH3 and FâH···NH3, the MP2 simulated (also within the framework of IEF-PCM) shifts of the νs(XâH) (X = F, Cl) are also in excellent agreement with the experimental ones. Theoretically calculated geometric variations of the FâH (ClâH) bond length and F···A (Cl···N) distance (sometimes including also the hydrogen bond angle) within the framework of IEF-PCM demonstrate clearly that, for the above five hydrogen-bond complexes, a stronger hydrogen bond and a larger extent of proton sharing have been induced by the argon matrix solvation.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Guoqun Liu, Xianxi Zhang,