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Theoretical study of nucleophilic halogenalkylation of propylene oxide with halogenmethane and dihalogenmethane anion

Content Provider	Springer Nature Link
Author	Liu, Tao Yin, Xiang Chen Liu, Guo Dong Yu, Zhang Yu
Copyright Year	2010
Abstract	The nucleophilic halogenalkylation reactions of propylene oxide with halogenmethane anion (CH$_{2}$X$^{−}$) and dihalogenmethane anion (CHX2−) (X = F, Cl) in the gas phase and in the Et$_{2}$O solvent are studied using the B3LYP method and the SCIPCM model for simulating solution effects. Our calculations predict the same reaction path for following reactions: (1) (X = F, Cl) and (2) (X = F) in the two phases, but there is a little difference in the relative energy of IM1(2Cl) in the gas phase and in the Et$_{2}$O solvent for reaction (2) (X = Cl). All the four reactions proceed in two steps. Reactions (1) and (2) are predicted to be exothermic and thermodynamically favourable in both the gas phase and the Et$_{2}$O solvent. The overall barrier energies for reaction (1) (X = F), reaction (1) (X = Cl), reaction (2) (X = F), and reaction (2) (X = Cl) are predicted to be 2.74 and 4.08 kcal mol$^{−1}$, 3.35 and 5.20 kcal mol$^{−1}$, 4.67 and 6.05 kcal mol$^{−1}$, and 5.33 and 8.23 kcal mol$^{−1}$ in the gas phase and in the Et$_{2}$O solvent, respectively. The accurate calculation of results for the model systems would be useful for experimental researchers working in this field.
Starting Page	901
Ending Page	909
Page Count	9
File Format	PDF
ISSN	09743626
Journal	Journal of Chemical Sciences
Volume Number	122
Issue Number	6
e-ISSN	09737103
Language	English
Publisher	Springer-Verlag
Publisher Date	2010-12-08
Publisher Institution	Indian Academy of Sciences
Publisher Place	India
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Nucleophilic halogenalkylation CH$_{2}$F$^{−}$ CH$_{2}$Cl$^{−}$ CHF2− CHCl2− propylene oxide Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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