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{(CHO)P(S)}NCH双（硫代磷酰胺）晶体结构中弱C-H⋯O/S/H相互作用之间的竞争：实验/计算研究

Competition among weak C-H⋯O/S/H interactions in the crystal structure of {(CHO)P(S)}NCH bis(thiophosphoramide): experimental/computational studies.

作者信息

Khorramaki Maliheh, Pourayoubi Mehrdad, Darugar Vahidreza, Vakili Mohammad, Nečas Marek, Akbari Mahmood, Maaza Malik

机构信息

Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad Mashhad Iran

Department of Chemistry, Masaryk University Kotlarska 2 61137 Brno Czech Republic.

出版信息

RSC Adv. 2025 Jul 2;15(28):22671-22681. doi: 10.1039/d5ra01306b. eCollection 2025 Jun 30.

DOI:10.1039/d5ra01306b
PMID:40606187
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12218915/
Abstract

Supramolecular assembly driven by weak C-H⋯S[double bond, length as m-dash]P/O and CH⋯HC contacts was studied in a new bis(thiophosphoramide) structure, {(CHO)P(S)}NCH, using X-ray crystallography and DFT computational methods. Combined QTAIM/noncovalent interaction (NCI) and natural bond orbital (NBO) analyses were used to gain deeper insights into the nature, energy and strengths of these contacts. The C-H⋯O hydrogen bond was found to be the strongest interaction, followed by two H⋯H and then H⋯S contacts. Crystal lattice energy calculations were performed, and the components contributing to the intermolecular interactions were investigated and discussed (electrostatic, polarization, dispersion and repulsion). The dispersion forces were found to be the most prominent in the network energy. The relative contributions of the intermolecular contacts were visualized by Hirshfeld surfaces and two-dimensional fingerprint diagrams. Some topics related to geometry and conformation were also studied.

摘要

利用X射线晶体学和密度泛函理论（DFT）计算方法，在一种新型双（硫代磷酰胺）结构{(CHO)P(S)}NCH中研究了由弱C-H⋯S[双键，长度为m破折号]P/O和CH⋯HC接触驱动的超分子组装。结合量子拓扑原子间相互作用（QTAIM）/非共价相互作用（NCI）和自然键轨道（NBO）分析，以更深入地了解这些接触的性质、能量和强度。发现C-H⋯O氢键是最强的相互作用，其次是两个H⋯H接触，然后是H⋯S接触。进行了晶格能计算，并对分子间相互作用的组成部分进行了研究和讨论（静电、极化、色散和排斥）。发现色散力在网络能量中最为突出。通过Hirshfeld表面和二维指纹图谱可视化了分子间接触的相对贡献。还研究了一些与几何形状和构象相关的主题。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/da47/12218915/0c5711221e17/d5ra01306b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/da47/12218915/9e306c4e5785/d5ra01306b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/da47/12218915/547366a8beef/d5ra01306b-f8.jpg
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