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Dear Henry, I do not have an example with an SN2 reaction, but I attach a display of the results of a G03 investigation of the decarbonylation reaction of anti- and syn-methoxycarbonyl radicals. First are performed relaxed potential energy surface scans by selecting OPT(modredundant) with the S input parameter. Then each transition structure is refined in a separate job step with OPT(ts) or OPT(saddle=2). There are also other possibilities, like OPT(qst2), OPT(qst3), etc. Study the manual! Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget*|*ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ On 11/4/2010 13:16, Henry Martinez Hmartine+*+gmail.com wrote: Sent to CCL by: "Henry Martinez" [Hmartine__gmail.com] I forgot to mention the software I am using. Thanks for those who answer asking me for this. I am using Gaussian 03. I would like to do a potential energy scan (PES) with a Transition State (TS) at the same time. I mean, when the scan gets to the correct distance where the transition state happens I would like it to be calculated. Is that possible? If so, how the input should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a lot for the help.E-mail to subscribers: CHEMISTRY*|*ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST*|*ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/ |
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