Theoretical Studies on the Structures and Strain Energies of Cycloparaphenylenes
-
- Yasutomo Segawa
- Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan
-
- Haruka Omachi
- Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan
-
- Kenichiro Itami
- Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan
書誌事項
- 公開日
- 2010-04-19
- DOI
-
- 10.1021/ol1006168
- 公開者
- American Chemical Society (ACS)
この論文をさがす
説明
The structures and strain energies of cycloparaphenylenes (CPPs) have been determined by DFT 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).
収録刊行物
-
- Organic Letters
-
Organic Letters 12 (10), 2262-2265, 2010-04-19
American Chemical Society (ACS)