Article ID Journal Published Year Pages File Type
5417746 Journal of Molecular Structure: THEOCHEM 2008 6 Pages PDF
Abstract
Forty-eight possible isomers of N6H6 have been investigated at the B3LYP/6-311++G∗∗ and G3B3 levels. The results show that heats of formation of all isomers are positive and A2-3 is the lowest and C2 is the highest. In addition, the energies and the heats of formation of the ring-shaped isomers are higher than those of the chain-shaped isomers. Among the ring-shaped isomers, the four-membered ring isomers have the highest heat of formation and the five-membered ring isomers have the lowest. For six-membered ring isomers, only the chair-shaped isomers are stable. Among all those chain-shaped isomers, the ones which have N-N bond and its length is in the range of NN double bond can improve the stability of the compounds.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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