An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energies,Journal of Computational Chemistry

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An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energies
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-09-17 , DOI: 10.1002/jcc.27471
Alexander S Ryzhako _{1,

2} , Anna A Tuma _{1,

3} , Arseniy A Otlyotov ₁ , Yury Minenkov ₁

Affiliation

An impact of an electronic structure or force field method, gas-phase thermodynamic correction, and continuum solvation model on organic carbonate clusters (S)_n conformational and binding energies is explored. None of the tested force field (GFN-FF, GAFF, MMFF94) and standard semiempirical methods (PM3, AM1, RM1, PM6, PM6-D3, PM6-D3H4, PM7) can reproduce reference RI-SCS-MP2 conformational energies. Tight-binding GFNn-xTB methods provide more realistic conformational energies which are accurate enough to discard the least stable conformers. The effect of thermodynamic correction is moderate and can be ignored if the gas phase conformational stability ranking is a goal. The influence of continuum solvation is stronger, especially if reinforced with the Gibbs free energy thermodynamic correction, and results in the reduced spread of conformational energies. The cluster formation binding energies strongly depend on a particular approach to vibrational thermochemistry with the difference between traditional harmonic and modified scaled rigid – harmonic oscillator approximations reaching 10 kcal mol⁻¹.

中文翻译：

电子结构理论方法、热力学和隐式溶剂化校正对有机碳酸盐构象和结合能的影响

探讨了电子结构或力场方法、气相热力学校正和连续体溶剂化模型对有机碳酸盐簇（S）_n 构象和结合能的影响。测试的力场（GFN-FF， GAFF， MMFF94）和标准半经验方法（PM3， AM1， RM1， PM6， PM6-D3， PM6-D3H4， PM7）都不能再现参考 RI-SCS-MP2 构象能量。紧密结合的 GFNn-xTB 方法提供更真实的构象能量，这些构象能量足够准确，可以丢弃最不稳定的构象异构体。热力学校正的效果是中等的，如果以气相构象稳定性排序为目标，则可以忽略不计。连续体溶剂化的影响更强，特别是如果用 Gibbs 自由能热力学校正来增强，并导致构象能的扩散减少。团簇形成结合能在很大程度上取决于振动热化学的特定方法，传统谐波和修正的缩放刚性 - 谐波振荡器近似值之间的差异达到 10 kcal ^mol-1。

更新日期：2024-09-17

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