Dian Alwani Zainuri

(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study

In the crystal, molecules are connected into chains along [100] via weak C—H⋯π interactions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6–311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.

The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one

Two new anthracene chalcones, namely 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one, have been successfully synthesized and the effect of the different fused ring substituent system attached to the anthracene chalcone derivative investigated. These compounds show a very narrow band gap due to the large p-conjugated systems, making them promising candidates as optoelectronic materials. Hirshfeld surface analysis has been carried out to show the contribution of intermolecular contacts and weak interactions to supramolecular stabilization.

Mol­ecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives

The structures of two new chalcone derivatives have been determined and are investigated using Hirshfeld surface analysis and molecular electrostatic potential techniques.

Structural, spectroscopic properties and theoretical studies of (E)-1-(4-Bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one as a potential anti-oxidant agent

ABSTRACT The new chalcone compound namely (E)-1-(4-Bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (C18H17BrO4) is crystallized in the monoclinic crystal system of P21/c space group. The unit cell dimensions are: a = 8.0753 (10) Å, b = 21.873 (3) Å, c = 9.3362 (12) Å, α = 90°, β = 99.369 (2), γ = 90° and Z = 4. The single crystal was grown using slow evaporation solution growth technique. The newly synthesized compound was characterized by using IR, 1H- and 13C-NMR, UV-Vis and single crystal X-ray diffraction analyses. Quantum chemical method of Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) has been employed to study the structural and spectral properties of the compound. The electronic absorption spectrum was calculated using the time dependent functional theory (TDDFT) method. The most stable conformer of the title chalcone is identified from the computational results. Hirshfeld surface analysis with fingerprint plots has been used as a graphical tool for visualization and understanding of intermolecular interactions. Intermolecular C‒H····O interaction observed stabilize the crystal structure, forming an infinite one dimensional column. The effect of this intermolecular interaction in the solid state can be seen in the difference between the experimental and the theoretically optimized geometrical parameters. The crystal is transparent in the entire visible region and absorptive in the UV region. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron potential (MEP). The other molecular properties like charge transfer are explain using Mulliken population analysis. The antioxidant test indicated that the 2,3,4-trimethoxy substitution on the bromide chalcone to be one of the favorable modification to enhance its metal chelating activity.

Molecular Structure Investigation On Organic Chalcone Derivative of (E)-3-(4-Bromothiophen-2-1-(3-nitrophenyl)prop-2-en-1-one: A Combined Experimental and Theoretical Study

A new chalcone derivative namely, (E)-3-(4-Bromothiophen-2-1-(3-nitrophenyl)prop-2-en-1-one was successfully synthesized using Claisen-Schmidt condensation reaction method. The compound crystallized in the orthorhombic, Pnma space group. The synthesized molecule was well characterized using spectroscopic techniques of Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (NMR) and Ultraviolet-Visible (UV-Vis) absorption. Molecular and crystal structures were determined by single crystal X-ray diffraction method. The molecular geometry obtained from X-ray structure determination was further optimized by Density Functional Theory (DFT) using B3LYP/6-311++G(d,p) basis set in the ground state to calculate the vibrational wavenumbers and isotropic chemical shifts. TD-DFT/B3LYP method has been employed to calculate the electronic properties and frontier molecular orbital (FMO). The discrepancies between experimental and theoretical values are due to the fact that the molecule is calculated as an isolated molecule in the gaseous phase. The intermolecular interactions in the solid state contribute to the comformational changes of the molecular structure and the subsequently the crystal structure.

Experimental and theoretical spectroscopic and structural analyses of a new chalcone single crystal derived from 4-bromo-2-thiophenecarboxaldehyde

ABSTRACT A new chalcone compound, (E)-1-([1,1′-Biphenyl]-4-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one (BBTP), crystallizes in the monoclinic space group P21/c and its structure has been characterized by Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), and ultraviolet and visible (UV-Vis) absorption spectroscopy. The structural and spectroscopic analyses of the chalcone were calculated using DFT/B3LYP method. Molecular structure, crystal structure arrangement, and intermolecular hydrogen bond interactions were determined by single crystal X-ray diffraction method. In the crystal packing, intermolecular C‒H···O hydrogen bonds and C‒H···π interaction formed infinite two-dimensional sheets, thus strengthening the crystal structure. Hirshfeld surface analysis, HOMO-LUMO, and molecular electrostatic potential results are also reported.