The Energetics of Halogenated Ethylenes (Ethynes) and 1,3-Butadienes (Butadiynes): A Computational and Conceptual Study of Substituent Effects and “Dimerization”

Croatica Chemica Acta

Nauduri, Dhananjaya³  Carbonaro, Nicole J.¹  Liebman, Joel F.¹  Simpson, Alec G.¹  Warfel IV, Lawrence H.²  Deakyne, Carol A.²  Ajibowo, Toyosi Esther A.¹  Thomas, Haunani M.² 

[1] Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA;Department of Chemistry, University of Missouri-Columbia, Columbia, MO 65211-7600, USA;Analytical Core Chemistry, Department of Pathology and Molecular Toxicology, University of Texas Medical Branch, Galveston, TX 77555, USA

关键词: dienes;    diynes;    halogenated compounds;    resonance (conjugation) energy;    isodesmic reactions;    ab initio calculations;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

The energetics of ethylenes and 1,3-butadienes may be interrelated by the reaction: RHC=CH 2 + H 2 C=CHR' �? RHC=CH−CH=CHR' + H 2 . Shown earlier to be nearly enthalpically thermoneutral for a variety of hydrocarbon cases, we are now...

【 授权许可】

Unknown