Abstract
Ab-initio molecular dynamics has been used to investigate the SN2 reaction Cl- + ClCH2CN using two different exchange-correlation functionals. The results have been compared with available experimental data and with calculations at the MP2/6-311 + G(d,p) level of theory. As a reference, comparison has also been made with calculations for the Cl- + CH3Cl reaction, for which accurate experimental data and higher level ab-initio calculations are available. The ∼0 K energy profile has been calculated. It has been found that the minimum energy reaction pathway is characterized by the formation of a strong H-bond. Differences in the electron distribution along the pathway of the two reactions have also been discussed.
| Original language | English |
|---|---|
| Pages (from-to) | 2559-2566 |
| Number of pages | 8 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 3 |
| Issue number | 13 |
| 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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Ab-initio molecular dynamics study of the S 2 reaction Cl + ClCH CN. / Pagliai, M.; Raugei, Simone; Cardini, G.; Schettino, V.
In: Physical Chemistry Chemical Physics, Vol. 3, No. 13, 2001, p. 2559-2566.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ab-initio molecular dynamics study of the S 2 reaction Cl + ClCH CN
AU - Pagliai, M.
AU - Raugei, Simone
AU - Cardini, G.
AU - Schettino, V.
PY - 2001
Y1 - 2001
N2 - Ab-initio molecular dynamics has been used to investigate the SN2 reaction Cl- + ClCH2CN using two different exchange-correlation functionals. The results have been compared with available experimental data and with calculations at the MP2/6-311 + G(d,p) level of theory. As a reference, comparison has also been made with calculations for the Cl- + CH3Cl reaction, for which accurate experimental data and higher level ab-initio calculations are available. The ∼0 K energy profile has been calculated. It has been found that the minimum energy reaction pathway is characterized by the formation of a strong H-bond. Differences in the electron distribution along the pathway of the two reactions have also been discussed.
AB - Ab-initio molecular dynamics has been used to investigate the SN2 reaction Cl- + ClCH2CN using two different exchange-correlation functionals. The results have been compared with available experimental data and with calculations at the MP2/6-311 + G(d,p) level of theory. As a reference, comparison has also been made with calculations for the Cl- + CH3Cl reaction, for which accurate experimental data and higher level ab-initio calculations are available. The ∼0 K energy profile has been calculated. It has been found that the minimum energy reaction pathway is characterized by the formation of a strong H-bond. Differences in the electron distribution along the pathway of the two reactions have also been discussed.
UR - http://www.scopus.com/inward/record.url?scp=0034924437&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0034924437&partnerID=8YFLogxK
U2 - 10.1039/b101560p
DO - 10.1039/b101560p
M3 - Article
AN - SCOPUS:0034924437
VL - 3
SP - 2559
EP - 2566
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 13
ER -