Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations

A. Heintz; S. Kapteina; S. P. Verevkin

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Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations

机译：硝基苯酚和甲基硝基苯酚中的成对取代效应和分子内氢键。热化学测量和从头算

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The standard molar enthalpies of formation in the gaseous state of a series of nitrophenols, 2-nitrophenol, 3-nitrophenol, 4-nitrophenol, 5-methyl-2-nitrophenol, 2-methyl-5-nitrophenol, and 3-methyl-4-nitrophenol, have been obtained from combustion calorimetry and results from the temperature dependence of the vapor pressure measured by the transpiration method. To verify the experimental data, ab initio calculations of all compounds have been performed using MP, DFT, and G3 methods. Enthalpies of formation derived from the G3 methods are in a good agreement with the experimental results. The quantitative analysis of ortho, meta, and para pairwise-substituent effects in nitrophenols has been performed, and the strength of intramolecular hydrogen bonding in omicron-nitrophenol has been derived from thermochemical results and compared with those obtained from spectroscopic experiments and ab initio calculations. The new results help to resolve uncertainties in the available thermochemical data on extended series of nitrophenols.

机译：一系列硝基苯酚，2-硝基苯酚，3-硝基苯酚，4-硝基苯酚，5-甲基-2-硝基苯酚，2-甲基-5-硝基苯酚和3-甲基-4在气态下形成的标准摩尔焓-硝基苯酚是通过燃烧量热法获得的，其结果是通过蒸腾法测得的蒸气压与温度的关系。为了验证实验数据，已使用MP，DFT和G3方法对所有化合物进行了从头算。 G3方法产生的生成焓与实验结果非常吻合。进行了对硝基苯酚中邻，对和对成对取代基效应的定量分析，并且根据热化学结果推导了微米硝基硝基苯酚中分子内氢键的强度，并将其与通过光谱实验和从头算计算的结果进行了比较。新的结果有助于解决硝基苯酚系列产品的现有热化学数据中的不确定性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第28期|共11页
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A. Heintz; S. Kapteina; S. P. Verevkin;
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1. Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations [J] . A. Heintz, S. Kapteina, S. P. Verevkin The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第28期

机译：硝基苯酚和甲基硝基苯酚中的成对取代效应和分子内氢键。热化学测量和从头算
2. High-Level ab Initio Calculations of Torsional Potential of Phenol, Anisole, and o-Hydroxyanisole: Effects of Intramolecular Hydrogen Bond [J] . Tsuzuki Seiji, Houjou Hirohiko The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第6期

机译：苯酚，苯甲醚和邻羟基苯甲醚的扭转势的高级从头算算：分子内氢键的影响
3. Enthalpies of Formation and Substituent Effects of ortho-,meta-,and para-Aminotoluenes from Thermochemical Measurements and from Ab Initio Calculations [J] . Vladimir N.EmePyanenko, Sergey P.Verevkin The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第17期

机译：从热化学测量和从头算计算的邻，间和对氨基甲苯的形成焓和取代基效应
4. Kinetics of Intramolecular Hydrogen Transfer in Alkyl Radicals from Ab Initio Calculations [C] . Thomas C. Allison, Wing Tsang Joint Meeting of the US Sections of the Combustion Institute . 2001

机译：AB Initio计算中烷基分子内氢转移的动力学
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements [O] . Prof. Enzo Cadoni, Dr. Giulio Ferino, Dr. Patrizia Pitzanti, 2015

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7. Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations [O] . -1

机译：硝基苯酚和甲基硝基苯酚中的成对替代效应和分子内氢键。热化学测量和AB Initio计算

Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations

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