Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction

Ine?s M. Rocha; Tiago L. P. Galva?o; Maria D. M. C. Ribeiro da Silva; Manuel A. V. Ribeiro da Silva

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Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction

机译：氯苄腈异构体的热力学研究：多态性，拟对称性和氯···氰基相互作用的研究

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The relationships among structural and thermodynamic properties of 2-, 3-, and 4-chlorobenzonitrile were investigated, in the present work, using several experimental techniques (Knudsen effusion, differential scanning calorimetry, and combustion calorimetry) and computational studies. The CN···Cl intermolecular interactions are weaker in 2- chlorobenzonitrile, reflecting a lower enthalpy of sublimation. The two polymorphic forms of 4-chlorobenzonitrile were observed by differential scanning calorimetry and interpreted in terms of the strength of CN···Cl intermolecular interactions. The entropic differentiation due to the pseudosymmetry observed in the crystalline packing of 2-chlorobenzonitrile was evaluated. Using adequate working reactions and the respective standard molar enthalpies of formation, in the gaseous phase, the halogen?cyano intramolecular interaction was also evaluated. The theoretically estimated gas-phase enthalpies of formation were calculated using high-level ab initio molecular orbital calculations at the G3MP2B3 and MP2/cc-pVTZ levels of theory. The computed values support very well the experimental results obtained in this work.

机译：在目前的工作中，使用几种实验技术（努森渗出，差示扫描量热法和燃烧量热法）和计算研究方法，研究了2-，3-和4-氯苄腈的结构和热力学性质之间的关系。在2-氯苄腈中，CN··Cl分子间的相互作用较弱，反映了较低的升华焓。通过差示扫描量热法观察到4-氯苄腈的两种多晶型形式，并以CN··Cl分子间相互作用的强度来解释。评估了由于在2-氯苄腈的结晶堆积中观察到的假对称性引起的熵分化。在气相中使用适当的反应和相应的标准摩尔生成焓，还评估了卤素-氰基分子内的相互作用。在理论上的G3MP2B3和MP2 / cc-pVTZ水平上，使用高级从头计算分子轨道计算来计算理论上估计的气相生成焓。计算值很好地支持了这项工作中获得的实验结果。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第8期|共9页
作者
Ine?s M. Rocha; Tiago L. P. Galva?o; Maria D. M. C. Ribeiro da Silva; Manuel A. V. Ribeiro da Silva;
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正文语种 eng
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reactions; calculations; interactions;

机译：反应;计算;相互作用;

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1. Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction [J] . Ine?s M. Rocha, Tiago L. P. Galva?o, Maria D. M. C. Ribeiro da Silva, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第8期

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Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction

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