Abstract
Ab initio molecular dynamics calculations are reported for the SN2 reaction Cl- + Cl2CH2. By inspection of the electronic distribution along the reaction profile the formation of a weak H-bond with the incoming chloride ion is demonstrated. It has also been found that the recently proposed HCTH functional gives a suitable semi-quantitative description of this reaction.
| Original language | English |
|---|---|
| Pages (from-to) | 4870-4873 |
| Number of pages | 4 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 3 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 2001 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
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Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2 . / Pagliai, M.; Raugei, Simone; Cardini, G.; Schettino, V.
In: Physical Chemistry Chemical Physics, Vol. 3, No. 22, 2001, p. 4870-4873.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2
AU - Pagliai, M.
AU - Raugei, Simone
AU - Cardini, G.
AU - Schettino, V.
PY - 2001
Y1 - 2001
N2 - Ab initio molecular dynamics calculations are reported for the SN2 reaction Cl- + Cl2CH2. By inspection of the electronic distribution along the reaction profile the formation of a weak H-bond with the incoming chloride ion is demonstrated. It has also been found that the recently proposed HCTH functional gives a suitable semi-quantitative description of this reaction.
AB - Ab initio molecular dynamics calculations are reported for the SN2 reaction Cl- + Cl2CH2. By inspection of the electronic distribution along the reaction profile the formation of a weak H-bond with the incoming chloride ion is demonstrated. It has also been found that the recently proposed HCTH functional gives a suitable semi-quantitative description of this reaction.
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UR - http://www.scopus.com/inward/citedby.url?scp=0035170222&partnerID=8YFLogxK
U2 - 10.1039/b105617b
DO - 10.1039/b105617b
M3 - Article
VL - 3
SP - 4870
EP - 4873
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 22
ER -