Carbodications. I. The structures and energies of C4H42+ isomers

Chandrasekhar, Jayaraman ; Schleyer, Paul Von Rague ; Krogh-Jespersen, Karsten (1981) Carbodications. I. The structures and energies of C4H42+ isomers Journal of Computational Chemistry, 2 (3). pp. 356-360. ISSN 0192-8651

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At high levels of ab initio theory (6-31G//4-31G), the most stable C4H42+ isomer is indicated to be the nonplanar cyclobutadiene dication (1a); the planar form, 1b, is indicated to be 7.5 kcal/mol less stable. The second most stable C4H42+ isomer, the methylenecyclopropene dication, is indicated to prefer the perpendicular (2a) over the planar (2b) arrangement by 7 kcal/mol. The "anti van't Hoff" cyclo-(HB)2C=CH2 system (4), isoelectronic with 2, also prefers the perpendicular conformation (4a), and retains the CC double bond. The linear butatriene dication (3) is the least stable C4H42+ species investigated. The perpendicular (D2d) arrangement (3a), permitting double allyl cationlike conjugation, is preferred over the planar D2h form (3b) by 26 kcal/mol. The heat of formation of the most stable form of C4H42+, 1a, is estimated to be 623-640 kcal/mol. This species should be thermodynamically stable toward dissociation into smaller charged fragments.

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Deposited On:25 Oct 2010 12:36
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