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环状醚氢键配合物的密度泛函理论计算:分子参数与氢键的非线性

DFT calculations on the cyclic ethers hydrogen-bonded complexes: molecular parameters and the non-linearity of the hydrogen bond.

作者信息

Oliveira B G, Araujo R C M U, Carvalho A B, Ramos M N

机构信息

Departamento de Química, Universidade Federal da Paraíba, 58036-300, João Pessoa, PB, Brazil.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2007 Nov;68(3):626-31. doi: 10.1016/j.saa.2006.12.038. Epub 2006 Dec 27.

Abstract

B3LYP/6-311+G(d,p) calculations were used to explore the geometry, intermolecular energy and the vibrational harmonic spectrum of heterocyclic complexes formed between 2,5-dihydrofuran and thiophene cyclic ethers and the HCl and HF acids. The simulated structures of these hydrogen complexes are discussed in terms of the linearity deviation of the n...HX hydrogen bond. Theoretical results are satisfactory as compared to the experimental equilibrium structure. The energies of the hydrogen bonds were determinate through the difference between the complex and its correspondent isolated monomers. Moreover, to obtain the correct energies of the hydrogen bonds, it was included the values of the zero point vibrational energy and the basis set superposition error. The infrared spectra reveal the direct relationship between the distance of the hydrogen bond and its stretching frequencies, as well as a good interpretation of the bathochromic effect of the HCl and HF stretching modes from intermolecular charge transfer.

摘要

采用B3LYP/6-311+G(d,p)计算方法,探究了2,5-二氢呋喃与噻吩环醚以及HCl和HF酸形成的杂环配合物的几何结构、分子间能量和振动谐波光谱。根据n…HX氢键的线性偏差,讨论了这些氢键配合物的模拟结构。与实验平衡结构相比,理论结果令人满意。通过配合物与其相应孤立单体之间的能量差确定氢键的能量。此外,为了获得正确的氢键能量,还考虑了零点振动能和基组叠加误差的值。红外光谱揭示了氢键距离与其伸缩频率之间的直接关系,以及对HCl和HF伸缩模式因分子间电荷转移产生的红移效应的合理解释。

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