{"product_id":"proceedings-of-the-first-donegani-camillo-tosi-9789401076739","title":"Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry: October 12-13, 1987","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.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eAuthor:\u003c\/b\u003e Camillo Tosi\u003cbr\u003e\u003cb\u003eISBN-10:\u003c\/b\u003e 9401076731\u003cbr\u003e\u003cb\u003eISBN-13:\u003c\/b\u003e 9789401076739\u003cbr\u003e\u003cb\u003ePublisher:\u003c\/b\u003e Springer\u003cbr\u003e\u003cb\u003eLanguage:\u003c\/b\u003e English\u003cbr\u003e\u003cb\u003ePublished:\u003c\/b\u003e 02\/12\/2012\u003cbr\u003e\u003cb\u003ePages:\u003c\/b\u003e 266\u003cbr\u003e\u003cb\u003eFormat:\u003c\/b\u003e Paperback\u003cbr\u003e\u003cb\u003eWeight:\u003c\/b\u003e 0.87lbs\u003cbr\u003e\u003cb\u003eSize:\u003c\/b\u003e 9.21h x 6.14w x 0.58d","brand":"Camillo Tosi","offers":[{"title":"Paperback","offer_id":48487205601535,"sku":"9789401076739","price":169.99,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0662\/2982\/9887\/files\/img_2b545a22-5d87-4bd3-a80f-4a3ffe741166.jpg?v=1778059025","url":"https:\/\/www.whiterainbookhouse.com\/products\/proceedings-of-the-first-donegani-camillo-tosi-9789401076739","provider":"WR Book House","version":"1.0","type":"link"}