在碳-混合集群中探测平面四,五和六坐标碳
1Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Journal of the American Chemical Society
|February 2, 2008
概括
这项研究探讨了碳-团中的平面超坐标碳,揭示了像CB4中的平面四坐标碳等稳定的结构. 中心异构体通常更稳定,但碳化合物单位可以提高新型化合物的稳定性.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
- 量子化学 是一个量子化学.
背景情况:
- 平面的超协调碳挑战了传统的结合规则.
- 研究具有协调数大于四的碳是一种活跃的研究领域.
研究的目的:
- 综合研究碳-团中的平面四,五和六坐标碳及其离子.
- 确定稳定的结构和合成的潜在候选者.
主要方法:
- 盆地跳跃的全球搜索算法.
- 一开始的几何优化.
- 系统地探索C{m=1-4) B{n=4-8) 星团及其离子.
主要成果:
- 确定了许多平面四坐标,五坐标和六坐标的碳结构.
- 在C2B5和C2B5中报告了新的平面六坐标碳结构.
- 对CB4发现了一个高度稳定的平面四坐标碳全球最小结构.
结论:
- 为中心的异构体通常对平面高坐标碳素更为稳定.
- 平面的高坐标性基因图案在低的异构体中普遍存在.
- "hyparenes"的概念为未来的合成提供了一条稳定平面超协调碳单元的途径.
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