2,2-二苯基-1-氧杂-3-氧杂硼杂萘的X射线结构、 Hirshfeld表面及相互作用能研究
X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene.
作者信息
Sreenatha N R, Ganesha D P, Chakravarthy A S Jeevan, Suchithra B, Lakshminarayana B N
机构信息
Department of Engineering Physics, Adichunchanagiri Institute of Technology, Chikkamagaluru, 577 102, Karnataka, India.
Department of Physics, Government Engineering College, Hassan, 573 201, Karnataka, India.
出版信息
Heliyon. 2022 Aug 17;8(8):e10151. doi: 10.1016/j.heliyon.2022.e10151. eCollection 2022 Aug.
Abstract
Single crystal XRD structure of the title compound reveals that the molecule adopt non-planar structure. The molecule is puckered with the total puckering amplitude of (Q) = 0.368(3)Å. Crystals of the title molecules are interconnected by intermolecular O-H⋯O and C-H⋯O interactions to develop 1D chains extending infinitely along the crystallographic axis. The intermolecular interactions were explored by Hirshfeld surfaces and their associated fingerprint graphs are obtained which revealed that the H⋯H and H⋯C pairs of inter atomic contacts were pre-dominant in the crystal packing of title compound. The energy of intermolecular interactions are computed using the accurate energy density model of B3LYP/6-31 G(d,p).
摘要
标题化合物的单晶XRD结构表明该分子采用非平面结构。该分子呈褶皱状，总褶皱幅度（Q）= 0.368(3)Å。标题分子的晶体通过分子间O-H⋯O和C-H⋯O相互作用相互连接，形成沿结晶轴无限延伸的一维链。通过Hirshfeld表面探索了分子间相互作用，并获得了相关的指纹图谱，结果表明H⋯H和H⋯C原子间接触对在标题化合物的晶体堆积中占主导地位。使用B3LYP/6-31 G(d,p)的精确能量密度模型计算了分子间相互作用的能量。
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