期刊
STRUCTURAL CHEMISTRY
卷 16, 期 1, 页码 77-79出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-005-1089-9
关键词
acetylene; cumulene; polyynes; carbon; allotrope
Polyynes and cumulenes from 2-12 atoms have been calculated at the B3LYP/6-311++G** level and their energies compared using an isodesmic reaction. The chain length has been modeled empirically affording an equation that predicts substantial variation for long chains.
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