1.4- Dithiane. computational studies

The overall reaction is exothermic by -18.8 kcal/mol and proceeds via pre-complexation of the CO2. For further computational studies on dithianes, see Refs. [97BCJ2571, 99T5027]. 

To understand the origin of this high catalytic activity and the enantioselectivity a series of computer simulation studies was carried out to determine the most favourable locations for 1,3-dithiane-l-oxide (R=H and... 

A B3PW91/6-31G computational procedure for predicting standard gas-phase heats of formation at 298.15 K and heats of vaporization and sublimation has been presented <2005IJQ341> l,3-dithiane-2-thione was studied using this procedure and the following heats of formation were predicted gas phase, 25.7 kcal mol liquid phase, 10.3 kcal mol and solid phase, 3.1 kcal mol . 

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