高价分子
吡啶
化学
三角双锥分子几何
结晶学
非共价相互作用
分子
分子中的原子
路易斯酸
计算化学
Atom(片上系统)
分子间力
相互作用能
卤素
卤键
立体化学
氢键
晶体结构
物理化学
烷基
有机化学
试剂
计算机科学
催化作用
嵌入式系统
作者
Mahmoud A. A. Ibrahim,Asmaa M.M. Mahmoud,Mohammed N. I. Shehata,Rehab R. A. Saeed,Nayra A. M. Moussa,Shaban R. M. Sayed,Mohamed K. Abd El-Rahman,Tamer Shoeib
出处
期刊:ACS omega
[American Chemical Society]
日期:2024-02-23
卷期号:9 (9): 10391-10399
标识
DOI:10.1021/acsomega.3c08178
摘要
σ-Hole site-based interactions in the trigonal bipyramidal geometrical structure of hypervalent pnicogen, halogen, and aerogen-bearing molecules with pyridine and NCH Lewis bases (LBs) were comparatively examined. In this respect, the ZF5···, XF3O2···, and AeF2O3···LB complexes (where Z = As, Sb; X = Br, I; Ae = Kr, Xe; and LB = pyridine and NCH) were investigated. The electrostatic potential (EP) analysis affirmations outlined the occurrence of σ-holes on the systems under consideration with disparate magnitudes that increased according to the following order: AeF2O3 < XF3O2 < ZF5. In line with EP outcomes, the proficiency of σ-hole site-based interactions increased as the atomic size of the central atom increased with a higher favorability for the pyridine-based complexes over NCH-based ones. The interaction energy showed the most favorable negative values of -35.97, -44.53, and -56.06 kcal/mol for the XeF2O3···, IF3O2···, and SbF5···pyridine complexes, respectively. The preferentiality pattern of the studied interactions could be explained as a consequence of (i) the dramatic rearrangement of ZF5 molecules from the trigonal bipyramid geometry to the square pyramidal one, (ii) the significant and tiny deformation energy in the case of the interaction of XF3O2 molecules with pyridine and NCH, respectively, and (iii) the absence of geometrical deformation within the AeF2O3···pyridine and ···NCH complexes other than the XeF2O3···pyridine one. Quantum theory of atoms in molecules and noncovalent interaction index findings reveal the partially covalent nature of most of the investigated interactions. Symmetry-adapted perturbation theory affirmations declared that the electrostatic component was the driving force beyond the occurrence of the considered interactions. The obtained findings will help in improving our understanding of the effect of geometrical deformation on intermolecular interactions.
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