O-H⋯N, C-H⋯O, and O-H⋯π hydrogen bonds between water and 2-methylpyridine

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-14 DOI:10.1016/j.molliq.2025.127593

K. Ramya , R. Shanmugam , P. Mounica , A. Elangovan , G. Arivazhagan

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引用次数: 0

Abstract

Fourier Transform Infrared (FTIR) spectra of aqueous solutions of 2-methylpyridine (2-mepy) have been analyzed to identify the 2-mepy-water H-bond complexes. As an aid theoretical frequencies of the complexes have been used. Natural Bond Orbital (NBO), Quantum Theory of Atoms In Molecules (QTAIM), and Reduced Gradient (RDG) isosurface analyses have also been performed. The classical O-H⋯N/non-classical C-H⋯O hydrogen bonds follow a single/two-step electron transfer mechanism. The non-classical interaction may have the single-step process in some complexes. The H-index cannot discriminate the classical and non-classical hydrogen bonds. The electron density ρ(r), Laplacian of electron density ∇²ρ(r) follow the second order perturbation energy E(2) values in ordering only the O-H⋯N interactions. The ρ(r)/ ∇²ρ(r) value shows distinct ranges for O-H⋯N and C-H⋯O hydrogen bonds. The range of O-H⋯π interaction, which can also have negative mutual penetration value, approximates to that of C-H⋯O H-bonds.

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O- h⋯N、C-H⋯O和O- h⋯π水和2-甲基吡啶之间的氢键

对2-甲基吡啶（2-mepy）水溶液的傅里叶变换红外光谱进行了分析，确定了2-mepy-水的氢键配合物。作为辅助，我们使用了这些配合物的理论频率。自然键轨道（NBO），分子原子量子理论（QTAIM）和还原梯度（RDG）等面分析也进行了。经典的O- h⋯N/非经典的C-H⋯O氢键遵循单/两步电子转移机制。在某些配合物中，非经典相互作用可能具有单步过程。h指数不能区分经典氢键和非经典氢键。电子密度ρ(r)、电子密度∇2ρ(r)的拉普拉斯量在仅排序O-H⋯N相互作用时遵循二阶摄动能量E(2)值。ρ(r)/∇2ρ(r)值显示出O- h⋯N和C-H⋯O氢键的不同范围。O- h⋯π相互作用的范围也可以具有负的相互渗透值，近似于C-H⋯O氢键的范围。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.