B-H··π 相互作用:一种新型的非传统结
Xiaolei Zhang1, Huimin Dai1, Hong Yan1
1State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing, Jiangsu 210093, China.
Journal of the American Chemical Society
|February 25, 2016
概括
这项研究介绍了通过B-H··π相互作用的非经典结,经过实验和计算证实. 这些相互作用在室温下的碳化合物中被观察到,为化学结合提供了新的见解.
科学领域:
- 无机化学
- 超分子化学
- 计算化学
背景情况:
- 结通常涉及O,N或F等负电子原子.
- 非经典的键较弱且不太了解.
- 化 (B-H) 键提供了新的键相互作用的潜力.
研究的目的:
- 描述和实验实现涉及B-H··π相互作用的非经典结.
- 在环境温度下研究碳化合物中的这些相互作用.
- 阐明B-H·π键的性质和强度.
主要方法:
- 量子化学的预测和计算.
- 碳化合物的合成.
- 进行X射线衍射研究.
- (1) H 核磁共振光谱学
主要成果:
- 在气相复合物 (二-,碳-) 中观察B-H··π键.
- 在环境温度下实验实现B-H··π与酸盐复合物的相互作用.
- 通过X射线衍射证实B-H··π距离为2.40-2.76 Å.
- (1) H 核磁共振光谱显示了具有特征的高场移位 (0.00.3 ppm),表明溶液中的 B-H···π 结合.
- 计算分析显示了B-H··π相互作用的静电性质和显著的力常数.
结论:
- 经过实验验证的非经典的B-H··π结.
- 这些相互作用在溶液和气相中是稳定的和可观测的.
- B-H·π 键的强度与传统的键相当.
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