SNB CRYSTAL STRUCTURE DETERMINATION VIA SHAKE AND BAKE

高应变有机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。 特别感兴趣的是环状联烯、炔和累积多烯。 光化学反应势面的研究 可能涉及到这个非凡的中间体。 Homodesmic和 等键反应将被用于估计在同源 一系列环状联烯和丁三烯。 我们将学习小说 环加成或重排可能涉及应变联烯， 丁三烯和戊四烯。 在大多数情况下，这些从头开始 计算结果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.