N-(二苯基硫代磷酰)-2-吡嗪甲酰胺的非共价相互作用理论研究

IF 1.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Mexican Chemical Society Pub Date : 2024-02-09 DOI:10.29356/jmcs.v68i2.1936

Masoud Rashidi, N. Dorosti, Alireza Gholipour

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引用次数: 0

摘要

摘要。磷化镓瑀可以通过非共价相互作用形成可靠的、可重复的超分子合子，并可用于设计高维超分子结构。在这里，我们通过非共价相互作用（NCI）分析、分子 Hirshfeld 表面和相应的二维（2D）指纹图谱，系统地研究了非共价相互作用在制造这些合子过程中的影响以及 (N2C4H3)C(O)NHP(S)(C6H5)2 (1) 晶体结构的稳定性。通过比较二聚体和单体的稳定能量，理论研究进一步证实了这些合子的存在。此外，还通过 QTAIM、NBO、MEP 和 HOMO-LUMO 能隙评估了 (N2C4H3)C(O)NHP(E)(OC6H5)2（E = S(1)、O(2) 和 Se (3)）中磷钙键的性质和电子结构。

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Theoretical Investigation Non-covalent Interactions of N-(diphenylphosphinothioyl)-2-pyrazinecarboxamide

Abstract. Phosphine chalcogenides can form reliable and reproducible supramolecular synthons through noncovalent interactions that can be employed for designing high dimensional supramolecular architectures. Here, we systematically study the influence of non-covalent interactions in the fabrication of these synthons and the stability of the crystalline structure of (N2C4H3)C(O)NHP(S)(C6H5)2 (1) through non-covalent interactions (NCI) analysis, molecular Hirshfeld surfaces and the corresponding two-dimensional (2D) fingerprint plots. The theoretical studies were employed to further confirm the presence of these synthons by comparing the stabilization energies of the dimers and monomers. The nature and electronic structure of the phosphor-chalcogenid bond in (N2C4H3)C(O)NHP(E)(OC6H5)2(E = S(1), O(2), and Se (3)) have also been evaluated by QTAIM, NBO, MEP, and HOMO-LUMO energy gaps.

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来源期刊

Journal of the Mexican Chemical Society 化学-化学综合

CiteScore

2.00

自引率

0.00%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of the Mexican Chemical Society (J. Mex. Chem. Soc.) is a scientific, blind, peer reviewed, and open access, free of charge publication that covers all areas of chemistry and its sub-disciplines (i.e. medicinal chemistry, natural products, electrochemistry, material science, computational chemistry, organic chemistry, bionirganic chemistry, etc). It is devoted to facilitating the worldwide advancement of our understanding of chemistry. It will primarily publish original contributions of research in all branches of the theory and practice of chemistry in its broadest context as well as critical reviews in active areas of chemical research where the author has published significant contribution. The J. Mex. Chem. Soc. is a quarterly publication which language of submission and publication is English. To be suitable for publication in J. Mex. Chem. Soc., manuscripts must describe novel aspects of chemistry, high quality of results and discussion an excellent bibliographic support, and contribute to the development of the field. Routine or incremental work are not suitable for publication in J. Mex. Chem. Soc. Authors are encouraged to send contributions in electronic form. Our online submission system guides you stepwise through the process of entering your article details and uploading your files.