Work

Crystal structure, Hirshfeld surface analysis, DFT and the molecular docking studies of 3-(2-chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Year: 2024

Type: article

Abstract: , the two piperidine rings of the di-aza-bicyclo moiety adopt distorted-chair conformations. Inter-molecular C-H⋯π inter-actions are mainly responsible for the crystal packing. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (52.3%). The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-31 G(d,p) level and is compared with the experimentally determined mol-ecular structure in the solid state.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989024008302

Authors: Sivagnanam Divyabharathi, Anjalai Ramachandran Karthiga, Rajans Reshwen Shalo, Krishnan Rajeswari, Thankakan Vidhyasagar, Sivashanmugam Selvanayagam

Institution: Annamalai University

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

OpenAlex ID: W4402061538