2-苯基苯并呋喃衍生物的定量构效关系及非线性光学性质:密度泛函理论研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY
N. Benhalima, M. Touhami, F. Khelfaoui, Fatima Yahia Cherif, A. Chouaih
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引用次数: 0

摘要

采用以6-31G (d, p)为基集的GGA-PBE、PBV86和meta-GGA-TPSS杂化官能团,对基态2-苯并呋喃进行了密度泛函理论计算。首先,利用这些泛函进行理论计算以获得分子的稳定构象。此外,还进行了Mulliken种群、自然种群和自然键轨道分析。研究了分子的静电势、带隙能、全局和局部化学反应描述符以及非线性光学性质。此外,在GGA-PBE/6-31G (d,p)理论水平上研究了2-苯并呋喃及其衍生物的NLO性质。2-苯基苯并呋喃衍生物的一阶超极化率值在4.00 ~ 43.57 × 10-30 (esu)之间。表明它们具有显著的NLO性质。此外,采用多元线性回归方法对2-苯基苯并呋喃衍生物的分子描述符与活性之间的关系进行了设想;利用量子描述子对它们进行定量构效关系(QSAR)研究。QSAR用于确定所研究化合物的各种物理化学参数与其生物活性之间的相关性。采用统计参数R2、R2adj和R2cv评价QSAR模型的统计质量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study
Density Functional Theory calculations, in the ground state of 2-Phenylbenzofuran, were carried out using the GGA-PBE, PBV86 and meta-GGA-TPSS hybrid functionals with 6-31G (d, p) as a basis set. First, theoretical calculations were performed using these functionals to obtain the stable conformer of the molecule. In addition, Mulliken population natural population and natural bond orbital analyses were calculated. The molecular electrostatic potential, band gap energies, global, local chemical reactivity descriptors and non-linear optical (NLO) properties were studied. Additionally, the NLO properties of 2-Phenylbenzofuran and those of its derivatives were investigated by GGA-PBE/6-31G (d,p) level of theory. The first-order hyperpolarizability value of all 2-Phenylbenzofuran derivatives was found within the range extending from 4.00 × 10-30 to 43.57 × 10-30 (esu). It indicated that they possess remarkable NLO properties. In addition, a multiple linear regression procedure was used to envisage the relationships between molecular descriptors and the activity of 2-Phenylbenzofuran derivatives; the quantitative structure-activity relationship (QSAR) studies were performed on them using quantum descriptors. The QSAR was applied to determine a correlation between the various physico-chemical parameters of the studied compounds and their biological activities. The statistical quality of the QSAR models was assessed using statistical parameters, i.e. R2, R2adj and R2cv.
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来源期刊
Physical Chemistry Research
Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.70
自引率
8.30%
发文量
18
期刊介绍: The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.
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