LEADER 04201nam 2200697 a 450 001 9910780039103321 005 20200520144314.0 010 $a1-280-20541-5 010 $a9786610205417 010 $a0-306-46931-6 024 7 $a10.1007/0-306-46931-6 035 $a(CKB)111056486602274 035 $a(EBL)3035822 035 $a(SSID)ssj0000248509 035 $a(PQKBManifestationID)11208871 035 $a(PQKBTitleCode)TC0000248509 035 $a(PQKBWorkID)10202173 035 $a(PQKB)10781206 035 $a(DE-He213)978-0-306-46931-2 035 $a(MiAaPQ)EBC3035822 035 $a(Au-PeEL)EBL3035822 035 $a(CaPaEBR)ebr10060508 035 $a(CaONFJC)MIL20541 035 $a(OCoLC)923696791 035 $a(PPN)237932253 035 $a(EXLCZ)99111056486602274 100 $a19960228d1996 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aSolvent effects and chemical reactivity$b[electronic resource] /$fedited by Orlando Tapia and Juan Bertra?n 205 $a1st ed. 2002. 210 $aDordrecht ;$aBoston $cKluwer Academic Publishers$dc1996 215 $a1 online resource (390 p.) 225 1 $aUnderstanding chemical reactivity ;$vv. 17 300 $aDescription based upon print version of record. 311 $a0-7923-3995-9 320 $aIncludes bibliographical references and index. 327 $aContinuum Solvation Models -- Theoretical Basis for the Treatment of Solvent Effects in the Context of Density Functional Theory -- Monte Carlo Simulations of Chemical Reactions in Solution -- Computer Simulation for Chemical Systems: from Vacuum to Solution -- Crossing the Transition State in Solution -- Valence Bond Multistate Approach to Chemical Reactions in Solution -- Quantum Theory of Solvent Effects and Chemical Reactions. 330 $aThis book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field. 410 0$aUnderstanding chemical reactivity ;$vv. 17. 606 $aReactivity (Chemistry) 606 $aSolution (Chemistry) 606 $aSolvation 606 $aSolvents 615 0$aReactivity (Chemistry) 615 0$aSolution (Chemistry) 615 0$aSolvation. 615 0$aSolvents. 676 $a541.3/4 701 $aTapia$b Orlando$f1938-$01569397 701 $aBertra?n$b J$g(Juan),$f1931-$01569398 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910780039103321 996 $aSolvent effects and chemical reactivity$93842314 997 $aUNINA