Title of article :
Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal
Author/Authors :
Fikri Zaini, Muhamad X-ray Crystallography Unit - School of Physics - Universiti Sains Malaysia, Malaysia , Khairul, Wan Mohd School of Fundamental Science - Universiti Malaysia Terengganu, Malaysia , Abdul Razak, Ibrahim X-ray Crystallography Unit - School of Physics - Universiti Sains Malaysia, Malaysia , Arshad, Suhana X-ray Crystallography Unit - School of Physics - Universiti Sains Malaysia, Malaysia
Abstract :
A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethylenic double bonds (C=O and C=C). The crystal packing features C—H⋯O and C—H⋯π interactions whose percentage contribution was quantified by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and molecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6–311 G++(d,p) basis set.
Keywords :
carbazole chalcone , crystal structure , Hirshfeld surface , molecular electrostatic potential , DFT
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
