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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular structures and properties of the complete series of bromophenols: Density functional theory calculations
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Molecular structures and properties of the complete series of bromophenols: Density functional theory calculations

机译：完整系列溴酚的分子结构和性质：密度泛函理论计算

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摘要

The complete series of 19 bromophenols have been studied by density functional theory (DFT) calculations at the B3LYP/6-31 1G++(d,p) level. The molecular structures and properties of bromophenols are strongly influenced by intramolecular hydrogen bonding of ortho-bromine, steric and inductive effects of substituted bromine, and other intramolecular electrostatic interactions. Systematic trends in several structural parameters and molecular properties of bromophenols have been found with the increasing number of bromine substitutions, including increase in O-H bond length, decrease in C-O bond length, red shift in O-H stretching frequency, and blue shift in O-H torsional frequency. Correlations among several key molecular parameters as well as those with available aqueous pK(a) values are examined. Comparisons with chlorophenols have indicated that the inductive effect of substituted bromine appears larger and bromophenols are slightly stronger acids than chlorophenols.
机译：已通过密度泛函理论（DFT）计算以B3LYP / 6-31 1G ++（d，p）水平研究了19种溴酚的完整系列。溴酚的分子结构和性质受邻溴的分子内氢键，取代溴的空间和诱导效应以及其他分子内静电相互作用的强烈影响。随着溴取代数量的增加，已发现溴酚的几个结构参数和分子特性的系统趋势，包括O-H键长的增加，C-O键长的减少，O-H拉伸频率的红移和O-H扭转频率的蓝移。检查了几个关键分子参数之间的相关性以及具有可用的含水pK（a）值的相关性。与氯酚的比较表明，取代溴的诱导作用似乎更大，而溴酚是比氯酚稍强的酸。

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