Herein, we report our latest experimental investigations of halide−π interactions in solution. We base this research on the thermodynamic characterization of a series of 1:1 complexes formed between h

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Donchev et al. DES5M

量子化学计算

分子间相互作用

Extended dataset, containing interaction energies calculated using SNS-MP2, MP2, HF, and SAPT0, as well as dimer geometries.

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Insights into Thiol–Aromatic Interactions: A Stereoelectronic Basis for S–H/π Interactions

分子间相互作用

量子化学计算

Thiols can engage favorably with aromatic rings in S–H/π interactions, within abiological systems and within proteins. However, the underlying bases for S–H/π interactions are not well understood. The

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Directional Noncovalent Interactions: Repulsion and Dispersion

分子间相互作用

量子化学方法

The interaction energies between an argon atom and the dihalogens Br2, BrCl, and BrF have been investigated using frozen core CCSD(T)(fc)/aug-cc-pVQZ calculations as reference values for other level

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