NDLI: Kinetics and mechanism of intramolecular aldol condensation of 2,5-hexadione, a DFT and MP2 study

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Kinetics and mechanism of intramolecular aldol condensation of 2,5-hexadione, a DFT and MP2 study

Content Provider	Springer Nature Link
Author	Zardoost, M. R.
Copyright Year	2013
Abstract	A theoretical study of kinetics and mechanism of intramolecular aldol condensation of 2,5-hexadione was performed using DFT methods at B3LYP and MP2 levels of theory using 6-311g, 6-311g, 6-311G, 6-311++G and 6-311++G* basis sets. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactant, transition states, and products were calculated. Two reaction paths were studied. The considered rate constants and activation thermodynamic parameters were calculated. The results indicated a fairly good agreement with experimental data. It was demonstrated that the five member ring is the most stable one for all calculations. These calculations showed that the reaction proceeds through an asynchronous concerted mechanism.
Starting Page	540
Ending Page	547
Page Count	8
File Format	PDF
ISSN	19907931
Journal	Russian Journal of Physical Chemistry B
Volume Number	7
Issue Number	5
e-ISSN	19907923
Language	English
Publisher	Springer US
Publisher Date	2013-11-07
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	intramolecular aldol condensation transition state DFT MP2 2,5-hexadione Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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