平面四坐标碳与平面四坐标:CB4及其离子体的情况
Zhong-hua Cui1, Maryel Contreras, Yi-hong Ding
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Journal of the American Chemical Society
|July 29, 2011
概括
这项研究表明,中性碳四化物 (CB(4) 具有平面三坐标碳结构. 然而,它的离子,CB(4)(+),独特地具有一个平面四坐标碳原子.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 之前对CB(4) 结构的研究产生了相互矛盾的结果.
- 平面四坐标碳 (ptC) 结构的存在和稳定性具有重要的理论意义.
研究的目的:
- 准确确定中性CB(4) 和它的阴离子CB(4) ((+) 的基态结构.
- 研究电荷对平面四坐标碳结构稳定性的影响.
主要方法:
- 使用CCSD方法的高级量子化学计算,使用增强相关性一致的基础集 (aug-cc-pVQZ//aug-cc-pVTZ).
- 分子几何学和电子结构的分析.
主要成果:
- 中性CB(4) 分子采用C(s) 全球最小值与平面三坐标碳,与博尔迪雷夫和王的发现一致,但与之前的研究相矛盾.
- 该CB(4)(+) 电离子表现出一个平面四坐标碳 (ptC) 原子,这种结构以前没有观察到这种物种.
结论:
- 电荷状态显著影响CB中碳原子的协调.
- 平面四坐标碳结构的稳定可以通过修改分子的电荷来实现.
- 这项工作为新型含碳物种的基本结合和结构性质提供了关键的见解.
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