Structural and optical properties of salicyl-N-methyl-4-stilbazolium tosylate: Thermal, DFT, MEP and Hirshfeld surface analysis

Phenytoin from antiepileptic to covid-19: Synthesis, crystal structure, DFT, HSA, MEP and green biological study of phenytoin derivative as potential covid-19 drug candidates

Greener pastures in evaluating antidiabetic drug for a quinoxaline Derivative: Synthesis, Characterization, Molecular Docking, in vitro and HSA/DFT/XRD studies

Single crystal XRD, spectroscopic, DFT studies and synthesis of [1,2,4]triazolo[4,3-a]pyrimidines

Synthesis, single-crystal exploration, hirshfeld surface analysis, and DFT investigation of the thiosemicarbazones

Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores

A rare pyrene‐based coordination compound of Hg(II) [Hg(L)2] (1) (where, HL=2‐((Pyren‐1‐ylmethylene)amino)benzenethiol) was synthesized and characterized by single crystal X‐ray diffraction (SC‐XRD) analysis. Crystallographic analysis revealed that complex 1 has seesaw geometry with HL coordinated as a bidentate ligand to a metal ion. The role of weak forces like π⋅⋅⋅π and CH⋅⋅⋅π interactions in influencing the self‐assembly process appears to be of importance. The electronic structure of the complex was predicted using DFT calculations with mixed basis set. DFT calculated structural parameters are in good agreement with the experimentally obtained parameters from XRD. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis. Evaluation of molecular electrostatic potential (MEP) displays the electrophilic and nucleophilic reactivity sites. The Hirshfeld surface analysis clearly indicates C−H⋅⋅⋅π interactions and π⋅⋅⋅π stacking interactions are responsible to extend the supramolecular network of the complex. Analyses of the Finger print plots suggest that H⋅⋅⋅H and H⋅⋅⋅C contacts are major interactions for stabilizing the molecular crystal.

Novel supramolecular co-crystal of 3-aminobenzoic acid with 4-acetyl-pyridine: Synthesis, X-ray structure, DFT and Hirshfeld surface analysis

New vanillin derivatives, namely, ethyl (4-formyl-2-methoxyphenoxy)acetate (2a) and 2-(4-formyl-2-methoxyphenoxy)-N-phenylacetamide (2b), respectively, were synthesized and characterized by NMR (1H and 13C), IR, mass spectra and confirmed by single-crystal X-ray analysis. Hirshfeld surface (HS) analysis was performed to probe intra- and intermolecular interactions and surface reactivity. 2D fingerprint plots (FP) were used to study the nature and percentage contribution of intermolecular interactions leading to the formation of the crystal unit. Density functional theory (DFT) simulations were used to obtain the electronic structure and reactivity of the new molecules. Natural population analysis (NPA) and frontier molecular orbital (FMO) calculations reveal significant charge transfer and a reduced HOMO-LUMO gap up to 4.34 eV for 2b. Bader’s quantum theory of atoms in molecules (QTAIM) study is utilized to understand the surface topological and bonding nature of 2a and 2b. The performed molecular electrostatic potential (MESP) and density of states (DOS) study further suggest sites likely to be attractive to incoming reagents. At the same time, hyperpolarizability (βo) is used to characterize the nonlinear optical properties, and TD-DFT study shows the excitation energy and absorption behavior. In silico studies were performed, including docking, binding free energies (MMBGSA) and molecular dynamics simulations. Compounds 2a and 2b were docked with RdRp of SARS-Cov-2, and the MMBGSA for 2a and 2b were −30.70 and −28.47 kcal/mol, respectively, while MD simulation showed the stability of protein-ligand complexes.

The ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate (1), a thiazole ester, was synthesized by refluxing 1-(2-nitrobenzylidene)thiosemicarbazide and ethyl bromopyruvate. The compound is characterized by spectrometric, spectroscopic and single crystal (SC-XRD) techniques. Non-covalent interactions that are responsible for crystal packing are explored by Hirshfeld surface analysis. All theoretical calculations were performed by DFT quantum chemical methods using 6-311G(d,p) and cc-pVTZ basis sets and compared. Theoretical harmonic frequencies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate (1) were optimized. Confirmation of hydrogen bonding sites was analyzed by molecular electrostatic potential (MEP) and Mulliken population analysis. The vibrational frequencies of characteristic functional groups and chemical shifts were found in good agreement with experimental assignments. Frontier molecular orbital (FMO) revealed relatively small HOMO–LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) gape, which speaks off the nearly planar geometry and extended conjugation, as compared to the substituents with no conjugation possible. It has also been observed that –NO2 substituent plays a vital role for this relatively small HOMO–LUMO gape and overall electronic properties when compared with similar thiazole carboxylates (2–6, Table 6). Ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate (1) was also evaluated for its anti-oxidant and anti-microbial activities.Graphical

Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study

Experimental and theoretical physicochemical study of a new dispirocompound: 4′-(4-fluorophenyl)-2′,7-dimethyl-1,4-dihydro-3H-dispiro[cyclopent[b]indol-2,5′-[1,2]oxazinan-6′,3′-indolin]-2′,3‑dione

Synthesis, spectroscopic characterization, single crystal XRD, Hirshfeld Surface analysis and theoretical studies (DFT) of 4-adamantyl-(2-(substitutedbenzylidene)hydrazinyl)thiazoles

Exploration of supramolecular interactions, Hirshfeld surface, FMO, molecular electrostatic potential (MEP) analyses of pyrazole based Zn(II) complex

The main objective of the study is to analyze the structural behavior, NLO, and docking analysis of 4-ethoxy-3-methoxy benzaldehyde (EMBA) by experimental and theoretical spectroscopic techniques. Its computational result is compared with experimental results. The optimized structural parameters of the title compound were computationally obtained at B3LYP/6-311++G (d, p) basis set. The fundamental modes of vibration were examined by experimental FT-IR and FT-Raman techniques. The distribution of the vibrational bands were performed with the help of normal coordinate analysis (NCA). The optical nature of the grown crystal was evaluated by using the UV-Vis optical transmittance spectrum. The lower wavelength absorption range and various optical constants, for instance, energy band gap, and Urbach energy values were evaluated. Hirshfeld surface analysis was performed to determine the intermolecular interactions and crystal packing of the title molecule. Natural bond orbital analysis (NBO) has been performed on the title compound in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT), and delocalization of electron density. The formation of C–H…O intermolecular interactions was analyzed using reduced density gradient (RDG) analysis. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), electron localization function (ELF), and localized orbital locator (LOL) analysis were performed. The emission behavior of EMBA was analyzed by fluorescence spectral analysis. Non-linear optical properties (NLO) such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The molecular docking studies were performed to investigate the binding affinity of legend with target receptor.

A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and molecular docking of the anti-tumor compound (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop‑2-en-1-one