Výsledky vyhledávání - "William H Saunders, Jr."

Identity-reaction proton transfers from nitrogen acids yielding localized vs. delocalized conjugate bases. An ab initio study

Autor: James E. Van Verth, William H Saunders, Jr., Thomas W Kermis

Publikováno v: Canadian Journal of Chemistry. 76:821-827

Identity-reaction proton transfers from a series of nitrogen acids to the corresponding conjugate bases have been studied by ab initio methods at the MP2/6-31+G*//MP2/6-31+G* level. The acids are NH4+, H2NNH3+, CH3NH3 +, CH2NH2, OCNH 2+, OCHNH3+, H2N

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ea44aea173f570f2d9d0bbca799e8692
https://doi.org/10.1139/v98-053

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Heavy Atom Isotope Effects in Elimination Reactions. An ab initio Study

Autor: William H. Saunders Jr.

Publikováno v: Croatica Chemica Acta
Volume 74
Issue 3

Heavy atom kinetic isotope effects (KIEs) in bimolecular elimination (E2) reactions, both anti and syn, were calculated for the leaving group (LG, 18F/19F, 35Cl/37Cl), the carbon attached to the leaving group (C-1, 12C/13C), and the carbon bearing th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______951::d862f49b1ab629845abdfda2e76b649d
https://hrcak.srce.hr/file/194766

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A Semiempirical Investigation of Identity Reaction Proton Transfers

Autor: William H. Saunders, Jr.

Publikováno v: Croatica Chemica Acta
Volume 67
Issue 4

A semiempirical investigation of identity-reaction proton transfers using the AMI and PM3 methods has been carried out. Enthalpy differences between separated reactants and the ion-dipole complex (well depth) and between the complex and the transitio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______951::15f8363389cba4a67b8bde72e16b2862
https://hrcak.srce.hr/136766

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The Contribution of Tunneling to Secondary Isotope Effects

Autor: William H. Saunders, Jr.

Publikováno v: Croatica Chemica Acta
Volume 65
Issue 3

Tunneling has long been recognized as a potential contributor to rates and isotope effects in hydrogen-transfer processes, and there is by now a substantial body of experimental evidence as well. By contrast, little has been said until relatively rec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______951::4ad715093665be3ed45f68b49cc49353
https://hrcak.srce.hr/137112

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Erratum: Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride Implications for the More O'Ferrall Jencks diagram

Autor: Wei Wu, Sason Shaik, William H Saunders, Jr.

Publikováno v: Canadian Journal of Chemistry. 84:925

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d34f080433fefdaf705b1ca67b704527
https://doi.org/10.1139/v06-101

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