Synthesis, crystal structure, NLO and Hirshfeld surface analysis of 1,2,3-triazolyl chalcone single crystal

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

doi:10.1063/1.5032805

Cited by 2 publications

(3 citation statements)

References 6 publications

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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 −0.6319 to 1.3345 a.u., shape index in the range of −0.9938 to 0.9964 a.u., and curvedness in the range of −3.3391 to 0.2698 a.u.…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, these orbitals are responsible for producing of the various charge transfer systems. [ 2,43 ] The global properties of the reported compounds, E HOMO and E LUMO , energy gap ( E g ), chemical hardness ( η ), electronegativity ( χ ), chemical potential ( V ), ionization potential ( I ), electron affinity ( A ), chemical softness ( S ), and electrophilicity index ( ω ) were calculated and given in Table 6. The E HOMO values represent the donating properties of the compounds and follow the order HL > [Pd(HL)Cl 2 ] > [Co(HL) 2 ] 2+ > [Mn(HL) 2 ] 2+ > [Ni(HL) 2 ] 2+ > [Cu(HL) 2 ] 2+ > [Zn(HL) 2 ] 2+ .…”

Section: Resultsmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

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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show abstract

“…= 8.6393 * 10 −33 esu). [ 44 ] These computed NLO parameters have been compared with standard NLO molecule (Urea). [ 45 ] These values for Urea, the ligand, and its complexes are presented in Table 11.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, theoretical study, and anticancer application of a new asymmetric ligand, N‐trans‐cinnamylidene‐1,2‐phenylenediamine, and its complexes

Hojjati

Mansournia

2022

Applied Organom Chemis

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In this work, a new asymmetric ligand, N-trans-cinnamylidene-1,2-phenylenediamine via the condensation reaction of 1,2-phenylenediamine and trans-cinnamaldehyde, and its complexes have been successfully synthesized. The ligand and its complexes were characterized by spectroscopic techniques including FT-IR, 1 H NMR, 13 C NMR, ESI-mass, UV-vis, and physicochemical methods, such as molar conductivity, elemental analysis, and melting point. Based on the identification results, the general formula of MLX 2 (X = Cl À , Br À , and M = Zn 2+ , Hg 2+ , Cd 2+ ) was proposed for the complexes.Differential scanning calorimetric analysis was also used to investigate the thermal properties of the as-synthesized compounds. Further, theoretical studies were performed on the ligand and its complexes. Molecular electrostatic potential surface analysis was done to distinguish the electrophilic and nucleophilic sites of the products. Nonlinear optical properties of the ligand and complexes were calculated and then compared with the standard nonlinear optical material. The frontier molecular orbitals were theoretically determined and the energy gap, global electrophilicity index, electronic chemical potential, ionization potential, absolute electronegativity, electron affinity, absolute hardness, and softness were calculated. Finally, thermodynamic properties of the compounds were evaluated. Moreover, the assessment of cytotoxicity effects of all compounds against HCT116 cancer cells was performed by the MTT assay.In vitro studies showed that HgLCl 2 could considerably reduce cell viability and increase induction apoptosis and cell cycle arrest.

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Synthesis, crystal structure, NLO and Hirshfeld surface analysis of 1,2,3-triazolyl chalcone single crystal

Cited by 2 publications

References 6 publications

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

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

Synthesis, characterization, theoretical study, and anticancer application of a new asymmetric ligand, N‐trans‐cinnamylidene‐1,2‐phenylenediamine, and its complexes

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