氢键
共价键
星团(航天器)
化学
二硫键
结晶学
光谱学
分子
二硫化钼
计算化学
化学物理
材料科学
有机化学
物理
生物化学
量子力学
计算机科学
冶金
程序设计语言
作者
Xiaolong Li,Tao Lu,Daniel A. Obenchain,Martyn A. McLachlan,Sven Herbers,Jens‐Uwe Grabow,Gang Feng
标识
DOI:10.1002/anie.202014364
摘要
Abstract The disulfide‐centered hydrogen bonds in the three different model systems of diethyl disulfide⋅⋅⋅H 2 O/H 2 CO/HCONH 2 clusters were characterized by high‐resolution Fourier transform microwave spectroscopy and quantum chemical computations. The global minimum energy structures for each cluster are experimentally observed and are characterized by one of the three different S−S⋅⋅⋅H−C/N/O disulfide‐centered hydrogen bonds and two O⋅⋅⋅H−C hydrogen bonds. Non‐covalent interaction and natural bond orbital analyses further confirm the experimental observations. The symmetry‐adapted perturbation theory (SAPT) analysis reveals that electrostatic is dominant in diethyl disulfide⋅⋅⋅H 2 O/HCONH 2 clusters being consistent with normal hydrogen bonds, whilst dispersion takes over in diethyl disulfide⋅⋅⋅H 2 CO cluster. Our study gives accurate structural parameters for the disulfide bond involved non‐covalent clusters providing important benchmarking data for the theoretical evaluation of more complex systems.
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