{"product_id":"proceedings-of-the-first-donegani-scientific-workshop-on-strategies-for-computer-chemistry-october-12-13-1987-von-camillo-tosi-hrsg","title":"Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry","description":"\u003cp\u003eCycloadditions 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.\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9789027728326\"\u003e\u003ch3\u003eOctober 12–13, 1987\u003c\/h3\u003e\u003c\/div\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9789401076739\"\u003e\u003ch3\u003eOctober 12–13, 1987\u003c\/h3\u003e\u003c\/div\u003e","brand":"Libri","offers":[{"title":"Hardcover - 9789027728326","offer_id":51265049158,"sku":"9789027728326","price":160.49,"currency_code":"EUR","in_stock":true},{"title":"Softcover - 9789401076739","offer_id":39443163512925,"sku":"9789401076739","price":160.49,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/e92abf7c-9c7b-4710-85ba-f647f28b2773.jpg?v=1750229666","url":"https:\/\/shop.autorenwelt.de\/products\/proceedings-of-the-first-donegani-scientific-workshop-on-strategies-for-computer-chemistry-october-12-13-1987-von-camillo-tosi-hrsg","provider":"Autorenwelt Shop","version":"1.0","type":"link"}