Journal
ORGANIC LETTERS
Volume 12, Issue 10, Pages 2262-2265Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ol1006168
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- MEXT
- JSPS
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The structures and strain energies of cycloparaphenylenes (CPPs) have been determined by OFT calculation at the B3LYP/6-31G(d) level of theory. Fifteen stable conformations of [12]CPP were found as local minimum structures. It was also found that benzene rings of [12]CPP can rotate rather freely at room temperature. The strain energies of [n]CPP (n = 6-20) were estimated on the basis of the homodesmotic reaction using CPP, biphenyl, and p-terphenyl. It was also found that CPPs have higher strain energy in comparison to cycloparaphenyleneacetylenes (CPPAs).
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