PHOTOCHEMISTRY & STRAINED MOLECULES: CYCLIC ALLENES, ALKYNES, CUMULENES

高应变有机化合物的结构和化学反应 分子将用从头算分子轨道方法进行探索。 特别令人感兴趣的是环烯烃、炔烃和累积烯。 光化学反应势能面的研究 这可能会牵涉到这种了不起的中间人。同性线和 等键反应将被用来估计同系物中的应变 一系列环烯丙烷和丁三烯。我们将学习小说 可能涉及紧张的联烯的环加成或重排， 丁三烯和五四烯。在大多数情况下，这些从头开始 计算将用于指导同时进行的实验研究。

The structure and chemical reactions of highly strained organic molecules will be explored with ab initio molecular orbital methods. Of particular interest are cyclic allenes, alkynes, and cumulenes. Study of the potential surfaces for reactions photochemical reaction that may involve this remarkable intermediate. Homodesmic and isodesmic reactions will be used to estimate strain in the homologous series of cyclic allenes and butatrienes. We will study novel cycloadditions or rearrangements that might involve strained allenes, butatrienes and pentatetraenes. In most cases, these ab initio calculations will be used to guide concurrent experimental studies.