The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
Using a direct dynamics method, the mechanism and dynamics of hydrogen abstraction for the reaction of NCO with C 3 H 8 were studied. The potential energy surface information required for the rate constant calculations of the title reaction was obtained at the G3MP2//BHH/6-311G(d,p) levels of theory. The rate constants for three channels of the title reaction were calculated by canonical...
The potential energy surface for the reaction of CH 3 S with CO was calculated at the G3MP2//B3LYP/6-311++G(d,p) level. The rate constants for feasible channels leading to several products were calculated by TST and multichannel-RRKM theory. The results show that addition–elimination mechanism is dominant, while hydrogen abstraction mechanism is uncompetitive. The major channel is the addition...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.