This work is devoted to investigations of the influence of O–H···Se(–) hydrogen bonds on the electronic shells of selenolate R–Se(–) fragment (R═CH₃). The geometric, energetic and nuclear magnetic resonance (NMR) spectral parameters for various conformers of CH₃Se(–)⋯(H₂O)_n clusters with n = 0–6 were calculated at CCSD/aug-cc-pVDZ level of theory. For selenolate anion CH₃Se(–) solvation free energy was calculated, and for water media it is equal to −71.41 kcal/mol. For O–H···Se(–) hydrogen bonds the proportionality coefficients between QTAIM parameters at (3; −1) bond critical point and the strength of an individual hydrogen bond ∆E were proposed. It was shown, that despite a relative weakness of O–H···Se(–) hydrogen bonds, the outer electronic shell of the selenium atom changes significantly upon formation of each hydrogen bond. This, in turn, cause the dramatic change of NMR parameters of selenium nuclei.

中文翻译：

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硒酸盐部分的水合：从头开始研究 CH3Se(-)⋯(H2O)n 簇中 O-H⋯Se(-) 氢键的性质

这项工作致力于研究O-H···Se(-) 氢键对硒酸盐R-Se(-) 片段(R=CH ₃ )电子壳层的影响。 在 CCSD/aug-cc-pVDZ 理论水平计算了n = 0–6的 CH ₃ Se(–)⋯(H ₂ O) _n簇的各种构象异构体的几何、能量和核磁共振 (NMR) 光谱参数. 计算了硒酸盐阴离子 CH ₃ Se(–) 溶剂化自由能，对于水介质，它等于 -71.41 kcal/mol。对于 O–H...Se(–) 氢键，QTAIM 参数在 (3; -1) 键临界点与单个氢键的强度之间的比例系数 ∆ E被提议。结果表明，尽管 O-H...Se(-) 氢键相对较弱，但硒原子的外部电子壳层在每个氢键形成时发生了显着变化。这反过来又会导致硒核的 NMR 参数发生巨大变化。