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首页> 外文期刊>Journal of the Chemical Society. Perkin Transactions 2 >A thermodynamic method based on isoequilibrium behavior to determine the values of stereoelectronic parameters of phosphines

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A thermodynamic method based on isoequilibrium behavior to determine the values of stereoelectronic parameters of phosphines

机译：基于等平衡行为的热力学方法，用于确定膦的立体电子参数值

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《Journal of the Chemical Society. Perkin Transactions 2》 |1999年第11期|共9页
作者
Fernandez Anthony L.;
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原文格式 PDF
正文语种 eng
中图分类高分子化学（高聚物）;物理化学（理论化学）、化学物理学;
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1. A thermodynamic method based on isoequilibrium behavior to determine the values of stereoelectronic parameters of phosphines [J] . Fernandez Anthony L. Journal of the Chemical Society. Perkin Transactions 2 . 1999,第11期

机译：基于等平衡行为的热力学方法，用于确定膦的立体电子参数值
2. Mechanistic and thermodynamic aspects of methylene transfer from CH2N2 to MHCl(CO)L-2 (M = Ru, Os; L = tertiary phosphine): non-least motion behavior and extreme dependence on phosphine identity [J] . Huang D., Caulton KG., Spivak GJ. New Journal of Chemistry . 1998,第10期

机译：从CH2N2到MHCl（CO）L-2的亚甲基转移的机理和热力学方面（M = Ru，Os; L =叔膦）：非最小运动行为和对膦身份的极端依赖
3. A Proposal for Evaluation Method of Energy Parameter Values in Cell Model for Thermodynamics of Refining Slag [J] . Tooru MATSUMIYA, Keiji SHIMODA, Koji SAITO, ISIJ international . 2007,第6期

机译：精炼渣热力学元胞模型中能量参数值评价方法的建议
4. Methods for Determining the Thermodynamic Parameters of Gas Compressor Units of Main Gas Pipelines [C] . M N Chekardovskiy, S M Chekardovskiy, K N Ilyukhin International Scientific-Practical Conference of Students, Graduate Students and Young Scientists "Transport and Storage of Hydrocarbons" . 2016

机译：确定主气管道气体压缩机单元热力学参数的方法
5. Thermodynamic and kinetic investigation of oxygen atom transfer to phosphines, metal phosphido and vanadium(III) complexes: Mechanistic differences and effect of axial base coordination on metal chalcogen bonds. [D] . Majumdar, Subhojit. 2016

机译：氧原子转移至膦，金属磷化氢和钒（III）配合物的热力学和动力学研究：机理差异和轴向碱配位对金属硫属元素键的影响。
6. Solubility Hansen Solubility Parameters and Thermodynamic Behavior of Emtricitabine in Various (Polyethylene Glycol-400 + Water) Mixtures: Computational Modeling and Thermodynamics [O] . Faiyaz Shakeel, Nazrul Haq, Ibrahim A. Alsarra, 2020

机译：恩曲他滨在多种（聚乙二醇-400 +水）混合物中的溶解度汉森溶解度参数和热力学行为：计算模型和热力学
7. The thermodynamic changes that occur upon mixing five models of formamide and three models of water, including the miscibility of these model combinations itself, is studied by performing Monte Carlo computer simulations using an appropriately chosen thermodynamic cycle and the method of thermodynamic integration. The results show that the mixing of these two components is close to the ideal mixing, as both the energy and entropy of mixing turn out to be rather close to the ideal term in the entire composition range. Concerning the energy of mixing, the OPLS/AA-mod model of formamide behaves in a qualitatively different way than the other models considered. Thus, this model results in negative, while the other ones in positive energy of mixing values in combination with all three water models considered. Experimental data supports this latter behavior. Although the Helmholtz free energy of mixing always turns out to be negative in the entire composition range, the majority of the model combinations tested either show limited miscibility, or, at least, approach the miscibility limit very closely in certain compositions. Concerning both the miscibility and the energy of mixing of these model combinations, we recommend the use of the combination of the CHARMM formamide and TIP4P water models in simulations of water-formamide mixtures. [O] . Kiss, Bálint, Fábián, Balázs, Idrissi, Abdenacer, 2017

机译：通过使用适当选择的热力学循环和热力学积分方法进行蒙特卡罗计算机模拟，研究了将五种甲酰胺模型和三种水模型混合在一起时发生的热力学变化，包括这些模型组合本身的可混溶性。结果表明这两种组分的混合接近于理想的混合，因为混合的能量和熵在整个组成范围内都非常接近理想的项。关于混合的能量，甲酰胺的OPLS / AA-mod模型与其他模型相比，在质量上有不同的表现。因此，该模型得出的结果是负的，而其他模型则综合考虑了所有三个水模型的结果的正能量。实验数据支持后一种行为。尽管混合的亥姆霍兹自由能在整个组成范围内始终为负，但大多数测试模型组合显示出有限的混溶性，或至少非常接近某些组合物的混溶性极限。关于这些模型组合的可混溶性和混合能量，我们建议在水-甲酰胺混合物的模拟中使用CHARMM甲酰胺和TIP4P水模型的组合。

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