Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

被引：1
|
作者：
Periyannan, P. [1 ]
Beemarao, M. [1 ]
Karthik, K. [2 ]
Ponnuswamy, S. [2 ]
Ravichandran, K. [1 ]
机构：
[1] Kandaswami Kandars Coll, Dept Phys, Velur 638182, Namakkal, India
[2] Govt Arts Coll Autonomous, PG & Res Dept Chem, Coimbatore 641018, Tamil Nadu, India
来源：
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2020年 / 76卷
关键词：
crystal structure; piperidine derivative; Hirshfeld surface; DFT; INTERMOLECULAR INTERACTIONS; QUANTITATIVE-ANALYSIS;
D O I：
10.1107/S2056989020002042
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)degrees. In the crystal, molecules are linked into chains along the b-axis direction by C-H center dot center dot center dot O hydrogen bonds. The DFT/B3LYP/6-311 G(d,p) method was used to determine the HOMO-LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.
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收藏
页码：377 / +
页数：11
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