Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

Abstract

Here, we report a facile route to the synthesizing of a new donor–acceptor complex, L3, using 4-{[(anthracen-9-yl)meth­yl] amino}­benzoic acid, L2, as donor moiety with anthraquinone as an acceptor moiety. The formation of donor–acceptor complex L3 was facilitated via H-bonding and characterized by single-crystal X-ray diffraction. The X-ray diffraction results confirmed the synthesized donor–acceptor complex L3 crystal belongs to the triclinic system possessing the P-1 space group. The complex L3 was also characterized by other spectral techniques, viz., FTIR and UV absorption spectroscopy, which confirmed the formation of new bonds between donor L2 moiety and acceptor anthraquinone molecule. The crystallinity and thermal stability of the newly synthesized complex L3 was confirmed by powdered XRD and TGA analysis and theoretical studies; Hirshfeld surface analysis was performed to define the type of interactions occurring in the complex L3. Interestingly, theoretical results were successfully corroborated with experimental results of FTIR and UV absorption. The density functional theory (DFT) calculations were employed for HOMO to LUMO; the energy gap (∆E) was calculated to be 3.6463 eV. The complex L3 was employed as a photocatalyst for the degradation of MB dye and was found to be quite efficient. The results showed MB dye degraded about 90% in 200 min and followed the pseudo-first-order kinetic with rate constant k = 0.0111 min−1 and R2 = 0.9596. Additionally, molecular docking reveals that the lowest binding energy was −10.8 Kcal/mol which indicates that the L3 complex may be further studied for its biological applications.

Protective effect of the newly synthesized and characterized charge transfer (CT) complex against arecoline induced toxicity in third-instar larvae of transgenic Drosophila melanogaster (hsp70-lacZ)Bg9: experimental and theoretical mechanistic insights

“…Based on the optimized structure and HOMO–LUMO, some molecular parameters related to chemical reactivity (SCF minimum energies, polarizability, thermodynamic parameters, dipole moments) for the complexes are presented in Table 4 in the gas phase. 61,80…”

Molecular Iodine-Catalyzed Synthesis of Imidazo[1,2-a]Pyridines: Screening of Their In Silico Selectivity, Binding Affinity to Biological Targets, and Density Functional Theory Studies Insight

“…The red color in the map signifies an electronegative region with minimum electrostatic potential that divulges its susceptibility to electrophilic attack. Similarly, the blue color represents an electropositive region liable for the nucleophilic attack, whereas green is a region of zero potential. , The MEP diagrams revealed that the red region corresponds to the oxygen atom of the carbonyl group of dimedone, imine group of the imidazole ring, and oxygen atoms of substituted nitro, hydroxyl, and methoxy groups of the acetophenone ring, which indicates its most reactivity toward the intermolecular hydrogen-bonding interactions. The hydrogen atoms of the hydroxyl group of the dimedone ring exhibit the electropositive nature as represented in blue regions.…”

Application of Plackett–Burman Design for Spectrochemical Determination of the Last-Resort Antibiotic, Tigecycline, in Pure Form and in Pharmaceuticals: Investigation of Thermodynamics and Kinetics

“…These high values could be ascribed to the high donating ability of TIGC, prominent electron affinity of TCNQ, and the high electric permittivity of ACN. Moreover, these high values demonstrate the dissociation of the outer sphere CTC (TIGC-TCNQ) resulting in the formation of radical ions of the two species with high electrostatic attraction, as shown in Scheme 3 [ 44 , 45 , 46 , 47 ].…”