User 870ab5b546
27-09-2006 18:54:18
I've created a suite of six reaction configuration files that take a lone-pair nucleophile and an alkyl halide/sulfonate and calculate the product of an SN2 or E2 reaction. I'm posting them here for your use and enjoyment. Of course, you may find ways in which they can be improved, but I think they do a fairly accurate job of predicting products.
I made a few editorial decisions along the way as to how secondary halides react, when do eliminations switch from Zaitsev to Hofmann regioselectivity, etc. Perhaps you'll want to refine those factors further. In any case, the nucleophiles include alkynyl anions, cyanide, and C-enolates as well as the usual heteroatom suspects.
It would be nice to be able to combine the anionic and neutral versions into single files. But I don't know how to program formalCharge(patom(2)) = formalCharge(ratom(2)) + 1.
See, all the time you spent answering my questions of the last few days has borne you some fruit. And, as always, I do appreciate your help.
I'm posting this in the Reactor forum, but perhaps it should be moved to the contributions forum.
I made a few editorial decisions along the way as to how secondary halides react, when do eliminations switch from Zaitsev to Hofmann regioselectivity, etc. Perhaps you'll want to refine those factors further. In any case, the nucleophiles include alkynyl anions, cyanide, and C-enolates as well as the usual heteroatom suspects.
It would be nice to be able to combine the anionic and neutral versions into single files. But I don't know how to program formalCharge(patom(2)) = formalCharge(ratom(2)) + 1.
See, all the time you spent answering my questions of the last few days has borne you some fruit. And, as always, I do appreciate your help.
I'm posting this in the Reactor forum, but perhaps it should be moved to the contributions forum.