在二甲基二硫化二甲中C-H··S-S结合:微波光谱和计算研究的联合研究
Wenqi Lv1, Jinxi Huang1, Haiying Huang1
1School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 401331, China. fengg@cqu.edu.cn.
Physical chemistry chemical physics : PCCP
|December 2, 2024
概括
这项研究表明,C-HS-S键是分子稳定的关键,即使与非传统参与者. 化增强了复合体中这些关键的弱相互作用.
科学领域:
- 超分子化学 超分子化学
- 化学物理 化学物理
- 分子相互作用 分子相互作用
背景情况:
- 微弱的C-HS相互作用对于宏分子稳定至关重要,但人们对其了解甚少.
- 识别和量化这些相互作用是具有挑战性的.
研究的目的:
- 为了研究二甲醇二硫化物和二甲复合物的C-HS-S相互作用.
- 阐明弱相互作用在分子复合体稳定性中的作用.
主要方法:
- 福利埃变换微波光谱法被用来研究二进制复合体.
- 使用了包括NCI,NBO和SAPT在内的理论计算.
- 实验数据与计算分析相结合.
主要成果:
- 最稳定的构造具有一个主要的C-HS-S键和两个较弱的C-HF键.
- 实验距离是HF在2.68(7) Å和HS在2.64(1) Å.
- C-HS-S 键贡献了 7.6 kJ mol-1 ,C-HF 贡献了 2.6 kJ mol-1 ,伦敦分散占稳定性的 53%.
结论:
- 非传统的参与者,如C-H组和S-S连接,可以形成显著的键.
- 化增强了这些分子间相互作用的强度.
- 弱C-HS-S相互作用在研究复合物的稳定性中起着主导作用.
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