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Structural, Hirshfeld and DFT studies of conjugated D-?-A carbazole chalcone crystal.

ABSTRACT: A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-di-hydro-8aH-carbazol-9-yl)phen-yl]-1-(4-nitro-phen-yl)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 ethyl-enic double bonds (C=O and C=C). The crystal packing features C-H?O and C-H?? inter-actions whose percentage contribution was qu-anti-fied by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and mol-ecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6-311?G++(d,p) basis set.

SUBMITTER: Zaini MF

PROVIDER: S-EPMC7057368 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

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Structural, Hirshfeld and DFT studies of conjugated D-π-A carbazole chalcone crystal.

Zaini Muhamad Fikri MF Razak Ibrahim Abdul IA Khairul Wan Mohd WM Arshad Suhana S

Acta crystallographica. Section E, Crystallographic communications 20200218 Pt 3

A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-di-hydro-8aH-carbazol-9-yl)phen-yl]-1-(4-nitro-phen-yl)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 ethyl-enic double bonds (C=O and C=C). The crystal packing features C-H⋯O and C-H⋯π inter ...[more]

PMID: 32148881

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