Search Results - "Saunders, William H"

The Competition between Elimination Pathways in the Reactions of a Wide Variety of Bases with 2‑Fluoro- and 2‑Chlorobutane in the Gas Phase by Saunders, William H, Gronert, Scott

“…Ab initio methods are used to examine the regio- and stereoselectivities of the elimination reactions of 2-fluorobutane and 2-chlorobutane with a series of…”
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VBSCF Calculations on the Bimolecular (E2) Elimination Reaction. The Nature of the Transition State by Wu, Wei, Shaik, Sason, Saunders, William H

“…Valence bond calculations utilizing the Xiamen package have been carried out on the bimolecular (E2) elimination reaction X− + HCH2CH2Y → XH + CH2CH2 + Y−…”
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Negative Ion Hyperconjugation in Fluorocarbanions and the Nature of the Borderline between E1cB and E2 Mechanisms. An ab Initio Study by Saunders, William H

“…Ab initio calculations at the MP2/6-31+G*//MP2/6-31+G* level on the 2,2-difluoroethyl (7), 1,2,2-trifluoroethyl (8), 1,1,2-trifluoroethyl (9),…”
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Effects of the Leaving Group and of Ion Pairing on the Stereochemistry of E2 Reactions. An ab Initio Study by Saunders, William H

“…Computational studies of the stereochemistry of E2 reactions of ethyl derivatives, EtX, at MP2/6-31+G*//MP2/6-31+G* give the following results (X, base, ΔΔH…”
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Negative Ion Hyperconjugation and Its Relevance to the Mechanism of E1cB Reactions. An ab Initio Study by Saunders, William H

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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 by Wu, Wei, Shaik, Sason, Saunders, Jr, William H

“…A valence bond self-consistent field (VBSCF) calculation has been carried out on the bimolecular elimination (E2) reaction of fluoride ion with ethyl fluoride…”
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Carbon Kinetic Isotope Effects and Transition Structures in the Rearrangements of Allyl Vinyl Ethers. 2-(Trimethylsilyloxy)- and 2-(Methoxycarbonyl)-3-oxa-1,5-hexadiene by Kupczyk-Subotkowska, Lidia, Saunders, William H, Shine, Henry J, Subotkowski, Witold

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Calculations of isotope effects in elimination reactions. New experimental criteria for tunneling in slow proton transfers by Saunders, William H

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Identity-reaction proton transfers from oxygen acids yielding localized vs. delocalized conjugate bases. An ab initio study by Van Verth, James E, Saunders, Jr, William H

“…Identity-reaction proton transfers from a series of oxygen acids to the corresponding conjugate bases have been studied by ab initio methods at the…”
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Comparative Study of Identity Proton-Transfer Reactions between Simple Atoms or Groups by VB Methods by Wu, Wei, Shaik, Sason, Saunders, William H

“…Valence bond SCF calculations have been carried out on identity proton transfers of the type X−H + X- → X- + H−X and X−H+ + X → X + X−H+ for systems where X =…”
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An introduction to the co-creation of policy briefs with youth and academic teams by Dunlop, Lynda, Rushton, Elizabeth A. C., Atkinson, Lucy, Blake, Celena, Calvert, Saul, Cornelissen, Eef, Dècle, Clémentine C. M., DeSchrijver, Jelle, Dhassi, Kirndeep K., Edwards, Rosalind P. R., Malaj, Greta, Mirjanić, Jovana, Saunders, William E.H., Sinkovec, Yara, Stadnyk, Tetiana, Štofan, Jaroslav, Stubbs, Joshua E., Su, Chrissy, Turkenburg-van Diepen, Maria, Vellekoop, Suzan, Veneu, Fernanda, Yuan, Xinyue

“…Drawing on insights from a four-day online workshop, which explored geo-engineering and policy making with 13 youth participants, an academic and youth…”
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Distinguishing between concerted and nonconcerted eliminations by Saunders, William H

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Ab Initio Investigation of the Acetaldehyde-to-Acetaldehyde Enolate Proton Transfer by Saunders, William H. Jr

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Origins of Nonperfect Synchronization in the Lowest-Energy Path of Identity Proton Transfer Reactions Leading to Delocalized Anions:  A VBSCF Study1 by Harris, Nathan, Wei, Wu, Saunders, William H, Shaik, Sason

“…Two proton-transfer reactions yielding delocalized conjugate bases, the identity reactions of allyl anion with propene (2a) and acetaldehyde enolate with…”
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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 by Wu, Wei, Shaik, Sason, Saunders, Jr., William H

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Ab Initio Comparison of Identity-Reaction Proton Transfers from Carbon Acids Yielding Localized vs. Delocalized Conjugate Bases by Saunders, William H, Van Verth, James E

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Mechanisms of elimination reactions. 30. The contributions of tunneling and heavy-atom motion in the reaction coordinate to deuterium kinetic isotope effects in eliminations from 2-phenylethyl derivatives by Kaldor, Sheena B, Saunders, William H

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Proton Transfers from ZCH3 to ZCH2 - (Z = F, Cl, Br, OH, SH, SeH). An ab Initio Investigation by Van Verth, James E, Saunders, William H

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Tunneling in Elimination Reactions. Structural Effects on the Secondary .beta.-Tritium Isotope Effect by Lin, Sue, Saunders, William H

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Proton Transfers from ZCH3 to ZCH2 - (Z = F, Cl, Br, OH, SH, SeH). An ab Initio Investigation by Van Verth, James E, Saunders, William H

“…Energy profiles for the identity-reaction carbon-to-carbon proton transfers from carbon acids of the type ZCH3 to their conjugate bases ZCH2 - have been…”
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