{"product_id":"9789027728326","title":"Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry","description":"Cycloadditions are a very important class of reactions, which can be 1 used to obtain compounds of various ring sizes * Although these ,2 react? been largf: nvnntigated expnnivnntntit consi:fn ee f, :~oversy still fgeir mechanism, A reaction gene' ves the formaci new (J bonds between the reactants at the expense of n bonds. For such processes it is possible to postulate three different mechanisms: i) a synchron.ous concerted approach involving a cyclic transition state (TS) new bonds formed extent: ii)a neynchronous co:,:':\" m:\"chanism in whict fWO disticc to changes in e:f,me occurring the reactants and the single TS and the others mainly between the TS and products. iii) a two-step process, which occurs in two kinetically distinct steps via a ghnntical intermedintn Renect! gene computed the petential enerse or the ies of prototype tion reaction:f 4a i) the [2+2] cycloadditions H2C=CH2 + H C=CH , H C=O + H C=O,':b 2 2 2 2 H2 = 2 + O=O:4c C CH ii) the 1,3 dipolar cycloaddition HCNO + HC=CH, HCNO + H2C=CH2, H2CNHO 4d + H2C=CHd' 4e iii) cgdoaddition H C=CH * 2 2 have been potential enenpd th (STO-3G)5 ab-ini techniques f:ntcnged (4-31G)6 basis sets.All critical points have been fully optimized 7 using MC-SCF gradient techniques and characterized by diagonalizing 35 the related Hessian matrices computed using finite differences.","brand":"Camillo Tosi","offers":[{"title":"Default Title","offer_id":47512078549310,"sku":"9789027728326","price":4649.43,"currency_code":"ZAR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0784\/4357\/7662\/products\/9789027728326.jpg?v=1707782330","url":"https:\/\/exclusivebooks.co.za\/products\/9789027728326","provider":"Exclusive Books Online","version":"1.0","type":"link"}