Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach

Shruthi, C.; Ravindrachary, V.; Guruswamy, B.; Prasad, D. Jagadeesh; Goveas, Janet; Kumara, Karthik; Lokanath, N.K.

doi:10.1016/j.molstruc.2020.129739

Cited by 44 publications

(13 citation statements)

References 55 publications

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“…Hence, hyperpolarizability of the studied molecule is 35 times larger compared to the reference material urea. Vinay Parol et al54 reported the NLO properties of the similar derivative; β tot is 18.65 × 10 −30 esu and μ = 3.59 D. Shruthi et al55 also reported a similar kind of the molecule having β tot = 36.017 × 10 −30 esu and μ = 4.17 D. The title molecule data are present in the reported data. Hence, we can conclude that the title molecule may be useful to study the detailed NLO properties in future.…”

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confidence: 99%

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

et al. 2021

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In the present study, 1-(3-methoxy-phenyl)-3-naphthalen-1-yl-propenone (MPNP) is synthesized and characterized by several experimental techniques such as Fourier transform-infrared spectroscopy (FT-IR), FT-Raman, NMR and UV–vis spectral methods. The similar techniques are also investigated by the computational method using Gaussian software. The density functional theory (DFT) method is used to obtain the optimized structure using the B3LYP/6-311++G(d,p) basis set. This optimization procedure of the molecule gives the minimum energy confirmation of the structure. The computed geometrical parameters are compared with experimental data. The experimental FT-IR and FT-Raman spectra of MPNP are obtained in the regions 4000–400 and 4000–50 cm–1 respectively. The detailed vibrational assignments of the molecule are obtained with the support of potential energy distribution. The theoretical NMR (1H and 13C) analysis is conducted by the GIAO method for its structural characterization and compared with experimental chemical shifts. The experimental UV–vis spectrum is obtained in the dimethyl sulfoxide solvent and compared with the theoretically computed spectrum by the time-dependent DFT method. In addition to these studies, other analyses such as nonlinear optical, natural bonds orbital, frontier molecular orbital, molecular electrostatic potential, and NCI have been conducted to understand the nature of the molecule. The title molecule is docked and also the drug-likeness, ADMET studies were carried out. The RBD domain bound to the ACE2 receptor during the fusion makes spike glycoprotein an elusive therapeutic target in SARS-CoV-2 infection.

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confidence: 99%

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

et al. 2021

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“…In Figure 7 a, a red color spot regions represent the shorter contacts over O–H in the hirshfeld surface region. A large area denoted in blue edges with flat green on the curvedness surface signifies the π---π stacking interactions of N2M5MB [ 48 ]. Major H..H/H..H interactions exhibit contributions of 58 % to the entire crystal packing region.…”

Section: Resultsmentioning

confidence: 99%

“…Experimental and TD-DFT-MO62X (Freebase, Cationic species) -UV-Vis's characteristics of N2M5MB. curvedness surface signifies the π-π stacking interactions of N2M5MB [48]. Major H..H/H..H interactions exhibit contributions of 58 % to the entire crystal packing region.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide

Janani

Hemamalini

Muthu³

et al. 2021

Heliyon

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The theoretical (Freebase, Cationic species) and experimental investigations on the molecular structural, spectroscopic characterization, and electronic properties of N2M5MB are reported. The most stable structure of the N2M5MB was analysed by employing Density Functional Theory (DFT) at different functional such as B3LYP, PBEPBE, TPSSTPSS and IEF-PCM (Freebase) and Cationic (B3LYP, IEF-PCM)/ 6-311þþG (d,p) basis set level. The Potential Energy Scan (PES) analysis has been employed to investigate the conformational preference of the title molecule. The optimized molecular geometry, vibrational assignments (FT-IR, FT-Raman) of wavenumbers have been performed for freebase, cationic species (Gas, PCM) for the individual modes of vibration. The experimental UV-Vis absorption spectrum was obtained and compared with the simulated (Freebase, Cationic species) Time-Dependent (TD-DFT-M062X) method. The FMO's, electron-hole distributions, HOMA, FLU, Hirshfeld surface analysis, Electrostatic potential surface (ESP), Fukui functions, and topological parameters were discussed. Molecular docking studies were performed for the N2M5MB (ligand) into the active site of targeted proteins (1H22, 4DTL, 5OV9) which belong to AChE inhibitors with the minimum binding energy was detected.

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“…It is constructed using the electron distribution within the molecule and is established according to the geometry and directions of molecules as well as the nature of the atoms that forms a close contacts in a crystal. [43] The Hirshfeld surfaces consisting of d norm surface, shape index, and curvedness of HL and [Co(HL) 2 ](ClO 4 ) 2 .MeOH complex were generated and is illustrated in Figures 6-9. The d norm surface of HL was mapped on over the range of À0.6319 to 1.3345 a.u., shape index in the range of À0.9938 to 0.9964 a.u., and curvedness in the range of À3.3391 to 0.2698 a.u.…”

Section: Hirshfeld Surface Studymentioning

confidence: 99%

New transition metal complexes of 1‐phenyl‐2‐((quinolin‐2‐ylmethylene)amino)ethan‐1‐ol Schiff base: Spectroscopic, X‐ray, DFT, Hirshfeld surface analysis, biological, and molecular docking studies

Elantabli

El‐Medani

Kozakiewicz‐Piekarz

et al. 2022

Applied Organom Chemis

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A novel Schiff base ligand (HL), derived from the condensation of phenylethanolamine and quinoline‐2‐carboxaldehyde, and its coordination complexes with some transition metal ions, Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Pd(II), were synthesized. The reported new compounds were characterized using different analytical and spectroscopic techniques. The structure of HL and its cobalt complex was also solved by conventional X‐ray diffraction technique. Hirshfeld surface analysis of the ligand and cobalt complexes was investigated. Interesting structural features with unique hydrogen bonding formation were observed. Molecular geometries of HL and the reported complexes were investigated using the DFT‐B3LYP level of theory. The quantum global reactivity descriptors were also calculated. Biological screening and molecular docking studies of the ligand and complexes are reported to explore their potential application as therapeutic drugs. The biological studies and molecular docking were correlated to each other and with the quantum reactivity descriptors. The studies supported that the complexes could bind to DNA via intercalative mode and showed various DNA binding potency.

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Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach

Cited by 44 publications

References 55 publications

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide

New transition metal complexes of 1‐phenyl‐2‐((quinolin‐2‐ylmethylene)amino)ethan‐1‐ol Schiff base: Spectroscopic, X‐ray, DFT, Hirshfeld surface analysis, biological, and molecular docking studies

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