Szakacs Csaba E, Mezey Paul G
Scientific Modeling and Simulation Laboratory, Department of Chemistry, Memorial University of Newfoundland, St. John's, NL A1B 3X7, Canada.
J Phys Chem A. 2008 Mar 20;112(11):2477-81. doi: 10.1021/jp076844n. Epub 2008 Feb 16.
Ab initio self-consistent field molecular orbital and density functional theory calculations have been performed on a series of helical structures comprised of boron-nitrogen analogues of extended helicenes, with helically arranged N fused benzene rings, and alternating N benzene units fused to N - 1 cyclobutadiene rings as reference structures. The electronic structure and stability of boron-nitrogen analogues of angular [N]helicenes, [N]phenylenes (N = 5, 6, 7, 12), and [N]methylenylnaphthalenes (N = 6) were investigated at the HF/6-31G(d) and the B3LYP/6-31G(d) levels of theory. The presence of an even number N of rings in the boron-nitrogen [N]helicenes leads to the possibility of angular isomers. Electron density contours were calculated in order to interpret the existing bonding patterns. These structures may provide supramolecular building blocks and macromolecular "springs" with unusual electronic properties.
已对一系列螺旋结构进行了从头算自洽场分子轨道和密度泛函理论计算，这些螺旋结构由扩展并苯的硼氮类似物组成，其中包含螺旋排列的N个稠合苯环，以及与N - 1个环丁二烯环稠合的交替N个苯单元作为参考结构。在HF/6-31G(d)和B3LYP/6-31G(d)理论水平上研究了角型[N]螺旋烯、[N]亚苯基（N = 5、6、7、12）和[N]亚甲基萘（N = 6）的硼氮类似物的电子结构和稳定性。硼氮[N]螺旋烯中环数N为偶数会导致角型异构体的可能性。计算了电子密度等值线以解释现有的键合模式。这些结构可能提供具有不寻常电子性质的超分子构建块和大分子“弹簧”。
