Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab-initio methods,International Journal of Quantum Chemistry

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Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab-initio methods
International Journal of Quantum Chemistry ( IF 2.2 ) Pub Date : 2024-01-22 , DOI: 10.1002/qua.27352
Luis Soriano‐Agueda ₁

Affiliation

Hydrogen bonds are of vital importance in the formation and functioning of organic molecules; their characterization with theoretical tools is a task of interest to the scientific community. Commonly, the electron density at the bond critical point is used to characterize bonds. Generally this task is carried out with ab-initio methods. In this study, the PM7 semi-empirical approach is used to evaluate the quality of the electron density at the hydrogen bond critical points (HBCPs). The research takes into account dimers, nucleobases and alpha-helices bonded by hydrogen bonds:

O H ⋯ O $$ OH\cdots \mathbf{O} $$

O H ⋯ N $$ OH\cdots \mathbf{N} $$

N H ⋯ O $$ NH\cdots \mathbf{O} $$

N H ⋯ N $$ NH\cdots \mathbf{N} $$

C H ⋯ O $$ CH\cdots \mathbf{O} $$

, and

C H ⋯ N $$ CH\cdots \mathbf{N} $$

. The results are compared with second-order Møller–Plesset and density functional theory. The findings demonstrate that PM7 is a reliable alternative for explaining the electron density trends at the HBCPs.

中文翻译：

评估氢键临界点的电子密度：PM7 是从头计算方法的良好替代方法

氢键对于有机分子的形成和功能至关重要。用理论工具表征它们是科学界感兴趣的任务。通常，键临界点处的电子密度用于表征键。通常，此任务是通过从头开始的方法来执行的。在本研究中，PM7 半经验方法用于评估氢键临界点 (HBCP) 处的电子密度质量。该研究考虑了通过氢键连接的二聚体、核碱基和 α 螺旋：