Crystal structures, DFT studies and UV–visible absorption spectra of two anthracenyl chalcone derivatives

Abstract

In each structure, the anthracene ring system and pendant ring system are almost perpendicular to each other [dihedral angles = 75.57 (7) and 70.26 (10)°]. In the extended structures, weak N—H⋯O, C—H⋯O and C—H⋯π inter­actions influence the centrosymmetric crystal packing.

Experimental and Theoretical Studies on Optical Properties of Tetra(Imidazole) of Palladium (II) Phthalocyanine

“…Molecular electrostatic potentials (MEPs) are very beneficial for studying the relationship between physicochemical features and its molecular structure. This is done by visualization of molecular size and shape, as well as by the charge distribution in the molecule in terms of color calibration [ 73 ]. Figure 3 depicts the electrostatic potential surface (EPS) and contours of PdPc(Im) 4 from the total self-consistent field (SCF) density and mapped with ESP.…”

(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

“…The E HOMO -E LUMO gap is calculated to be 3.18 eV. Generally, the value of the energy gap characterizes the chemical stability of the molecule (Zainuri et al, 2018b). As shown in Fig.…”

“…Molecular electrostatic potentials (MEP) are useful in investigating the relationship between the molecular structure and its physicochemical properties, visualizing the molecular size and shape, along with the charge distributions in molecules in terms of colour grading (Zainuri et al, 2018b). The MEP map (Fig.…”

An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response

“…All of the AC discussed here have previously been well characterized and published for their X‐ray diffraction, UV–vis spectroscopy investigation, and theoretical DFT [13–15]. In the present study, the main focus are nonlinear optical activities, OL experimental and theoretical studies of three conjugated anthracene chalcone derivatives of (E)‐1‐(anthracen‐9‐yl)‐3‐(4‐(dimethylamino)naphthalen‐1‐yl) prop‐2‐en‐1‐one (AC1) [13], (E)‐1‐(anthracen‐9‐yl)‐3‐(4‐(diphenylamino)phenyl)prop‐2‐en‐1‐one (AC2) [14], (E)‐1‐(anthracen‐9‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one (AC3) [15], Our work indicates superior NLO responses of the chalcone derivatives. In this study, the characterization studies were done using Fourier‐transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy examination.…”

“…the main focus are nonlinear optical activities, OL experimental and theoretical studies of three conjugated anthracene chalcone derivatives of (E)-1-(anthracen-9-yl)-3-(4-(dimethylamino)naphthalen-1-yl) prop-2-en-1-one (AC1) [13], (E)-1-(anthracen-9-yl)-3-(4-(diphenylamino)phenyl)prop-2-en-1-one (AC2) [14], (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one (AC3) [15], Our work indicates superior NLO responses of the chalcone derivatives. In this study, the characterization studies were done using Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy examination.…”