小分子单元与苯类芳香环添加时的非共价相互作用的计算研究

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-08-17 DOI:10.1002/qua.27466
Rohan Sharma, Chayanika Kashyap, Drishti Baruah, Ilakshi Baruah, Pankaz K. Sharma
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引用次数: 0

摘要

近年来的实验和理论研究表明,非共价相互作用在各种化学和生物过程中发挥着至关重要的作用。非共价相互作用被认为在稳定各种超分子物种方面做出了重要贡献。我们尝试使用 r2SCAN-3c/DEF2-mTZVPP 化学模型,通过计算解释 6-苯基-1,3,5-三嗪和联苯的芳香表面与极性和非极性分子(如 H2O、HCl、HF、CO2 等)之间的各种非共价相互作用的性质,并加入芳香环间的 π 堆积。利用 SAPT 方法进行的能量分解分析表明,静电和分散成分在稳定这些络合物方面起着关键作用,而感应和极化则起着次要作用。
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Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings

Experimental and theoretical studies over the recent years have shown that noncovalent interactions play a crucial role in diverse chemical and biological processes. Noncovalent interactions have been recognized as significantly contributing towards stabilizing various supramolecular species. We have attempted to interpret computationally the nature of various noncovalent interactions between the aromatic surfaces of 6-phenyl-1,3,5-triazine and biphenyl with polar as well as non-polar molecules such as H2O, HCl, HF, CO2, and so forth and adding the inter-aromatic rings π-stacking, using the r2SCAN-3c/DEF2-mTZVPP model chemistry. Energy decomposition analysis with the SAPT method shows that the electrostatics and dispersion components play crucial roles in stabilizing these complexes whereas induction and polarization play minor roles.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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