AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C61H2

Zdeněk Slanina; Shyi Long Lee; Filip Uhlík; Ludwik Adamowicz

doi:10.1016/0009-2614(94)00948-1

AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C₆₁H₂

Zdeněk Slanina, Shyi Long Lee, Filip Uhlík, Ludwik Adamowicz

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Abstract

Bridging by CH₂ across the two different CC bonds in C₆₀ is treated by the AM1 method. The C_2v ( 6 6) isomer is located 29 kJ/mol above the C_s ( 5 6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experiment (based on the AM1 partition functions) yields for the isomer separation 7.6 kJ/mol, this being the best estimation at present.

Original language	English (US)
Pages (from-to)	490-494
Number of pages	5
Journal	Chemical Physics Letters
Volume	228
Issue number	4-5
DOIs	https://doi.org/10.1016/0009-2614(94)00948-1
State	Published - Oct 7 1994

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Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C61H2 ",

abstract = "Bridging by CH2 across the two different CC bonds in C60 is treated by the AM1 method. The C2v ( 6 6) isomer is located 29 kJ/mol above the Cs ( 5 6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experiment (based on the AM1 partition functions) yields for the isomer separation 7.6 kJ/mol, this being the best estimation at present.",

author = "Zden{\v e}k Slanina and Lee, {Shyi Long} and Filip Uhl{\'i}k and Ludwik Adamowicz",

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language = "English (US)",

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T1 - AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C61H2

AU - Slanina, Zdeněk

AU - Lee, Shyi Long

AU - Uhlík, Filip

AU - Adamowicz, Ludwik

PY - 1994/10/7

Y1 - 1994/10/7

N2 - Bridging by CH2 across the two different CC bonds in C60 is treated by the AM1 method. The C2v ( 6 6) isomer is located 29 kJ/mol above the Cs ( 5 6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experiment (based on the AM1 partition functions) yields for the isomer separation 7.6 kJ/mol, this being the best estimation at present.

AB - Bridging by CH2 across the two different CC bonds in C60 is treated by the AM1 method. The C2v ( 6 6) isomer is located 29 kJ/mol above the Cs ( 5 6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experiment (based on the AM1 partition functions) yields for the isomer separation 7.6 kJ/mol, this being the best estimation at present.

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AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C₆₁H₂

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