Theoretical study of the thermochemistry of Formation, acidity and basicity of 2- and 8-Hydroxy azaazulene and their mercapto analogues

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Thermodynamics Pub Date : 2024-04-24 DOI:10.1016/j.jct.2024.107310

Abrar S. Hussein, Mohammed T. Abdel-Aal, Ahmed M. El-Nahas, Asmaa B. El-Meligy

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Abstract

The gas phase standard enthalpies of formation $(Δ_{f} H_{gas}^{°})$ for the tautomers and rotamers of 2- and 8-hydroxy azaazulene and their mercapto analogues have been estimated at B3LYP/6–311 + G(d,p) and M06-2X/6–311++G(2d,2p) levels of theory. The G3MP2 composite method has also been utilized to obtain more accurate correlated computational results. By using atomization and isodesmic reactions, it has been possible to calculate the theoretical enthalpies of formation for the structures under study. Depending on the enthalpies of formation results, the stability of the examined tautomers and rotamers has been discussed. The gas-phase basicity (GB), proton affinities (PA) of the N and O/S atoms, and the deprotonation enthalpies (DPE) of the NH and OH/SH bonds for the investigated system have been determined at the three levels of theory as well.

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关于 2-和 8-羟基氮杂吲哚及其巯基类似物的形成热化学、酸性和碱性的理论研究

在 B3LYP/6-311 + G(d,p) 和 M06-2X/6-311++G(2d,2p) 理论水平上估算了 2-和 8-羟基氮杂吲哚及其巯基类似物的同系物和旋转体的气相标准形成焓 ΔfHgas°。此外，还利用 G3MP2 复合方法获得了更精确的相关计算结果。通过使用雾化和等渗反应，可以计算出所研究结构的理论形成焓。根据形成焓的结果，讨论了所研究的同素异形体和旋转体的稳定性。研究体系的气相碱性（GB）、N 原子和 O 原子/S 原子的质子亲和力（PA）以及 NH 键和 OH 键/SH 键的去质子化焓（DPE）也是在三个理论水平上确定的。

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来源期刊

Journal of Chemical Thermodynamics 工程技术-热力学

CiteScore

5.60

自引率

15.40%

发文量

199

审稿时长

79 days

期刊介绍： The Journal of Chemical Thermodynamics exists primarily for dissemination of significant new knowledge in experimental equilibrium thermodynamics and transport properties of chemical systems. The defining attributes of The Journal are the quality and relevance of the papers published. The Journal publishes work relating to gases, liquids, solids, polymers, mixtures, solutions and interfaces. Studies on systems with variability, such as biological or bio-based materials, gas hydrates, among others, will also be considered provided these are well characterized and reproducible where possible. Experimental methods should be described in sufficient detail to allow critical assessment of the accuracy claimed. Authors are encouraged to provide physical or chemical interpretations of the results. Articles can contain modelling sections providing representations of data or molecular insights into the properties or transformations studied. Theoretical papers on chemical thermodynamics using molecular theory or modelling are also considered. The Journal welcomes review articles in the field of chemical thermodynamics but prospective authors should first consult one of the Editors concerning the suitability of the proposed review. Contributions of a routine nature or reporting on uncharacterised materials are not accepted.