Crystallography and computational electronic structure investigations on 14-(3, 4, 5-trimethoxyphenyl)-14H-dibenzo[a,j]xanthene

Anandhan, Karnambaram; Boobalan, Maria Susai; Venkatesan, P.; Ilangovan, Andivelu; Kaushik, M. P.; Arunagiri, C.

doi:10.1016/j.molstruc.2015.05.025

Cited by 12 publications

(2 citation statements)

References 24 publications

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“…e presence of rotatable single bond, bond angle, and dihedral bond could result in producing various conformers with different structural orientation with corresponding energy. In the present L1 system, a rigorous 3D conformational search has been executed under AM1 semiempirical level theory [15,16]. In a 3D scan, one dimension represents energy coordinate and the other two orientations represent two dihedral scan coordinates.…”

Section: Conformational Analysismentioning

confidence: 99%

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Gemechu

Susai

Taddesse

et al. 2021

Journal of Chemistry

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A two-step cyclocondensation reaction has been carried out using 2-aminophenol with 2-chloroacetyl chloride to produce o-hydroxyphenyl chloroacetamide followed by treatment with KSCN in CH3COCH3 to produce the heterocyclic ligand 3-(2-hydroxyphenyl)-2-iminothiazolidin-4-one. The Zn2+ and Cd2+ complexes with a metal : ligands ratio of 1 : 4 were synthesized in ethanol using respective metal precursors with the title ligand. Antimicrobial activities of the ligand and its complexes were checked against some bacterial and fungal strains. The result evidenced better bioactive performance of the metal complex (though lower than the standard drug) than the free ligand against Escherichia coli, Staphylococcus aureus, and Salmonella typhi bacteria, as well as Fusarium oxysporum and Aspergillus niger fungal strains. Theoretical investigations on ligand and metal complexes help to infer the electronic structure behavior of them. Molecular geometry and bond order analysis provides detailed information on the nature of chemical structure and bonding. Molecular Electrostatic Potential (MEP) and atomic charge analysis claims evidence on charge distribution and electrophilic, nucleophilic reactive sites. Natural bond orbital analysis provides second-order perturbed stabilization interactions, orbital population, and their energies. Other theoretical properties such as hardness, softness, electron affinities, and ionization potential were derived and discussed in detail.

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Section: Conformational Analysismentioning

confidence: 99%

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Gemechu

Susai

Taddesse

et al. 2021

Journal of Chemistry

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“…In view of the great importance of benzoxanthenes, the preparation of which has been a hot research topic, there have been many research reports in recent years [ 7 , 8 , 9 , 10 , 11 ]. So far the synthesis of dibenzo[ a , j ]xanthene has been mostly focused on the modification of the 14-position of the molecule, with other positions rarely reported in the literature, and especially the 3 and the 11 positions.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Cytotoxicity of N-Substituted Dibenzo[a,j]xanthene-3,11-dicarboxamide Derivatives

et al. 2017

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In order to study the structure-activity relationships of xanthene derivatives, four series of N-substituted 14-aryl-14H-dibenzo[a,j]xanthene-3,11-dicarboxamide derivatives were synthesized. The structures of all compounds were identified by 1H-NMR, HR-MS and IR spectra, in which compounds 6a–h were further identified by 13C-NMR spectra. The in vitro antitumor activity of the synthesized compounds was tested by MTT assay. Most of them displayed strong inhibitory activity on human hepatocellular carcinoma cell lines (SK-HEP-1, HepG2 and SMMC-7721 cells) and acute promyelocytic leukemia NB4 cells. Compounds 6c–6e exhibited significant inhibitory activity against NB4 cells with IC50 values of 0.52 μM and 0.76 μM, respectively, much lower than 5.31 μM of the positive control As2O3.

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Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods

Ahmed,

Chala

2024

Theor Chem Acc

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Crystallography and computational electronic structure investigations on 14-(3, 4, 5-trimethoxyphenyl)-14H-dibenzo[a,j]xanthene

Cited by 12 publications

References 24 publications

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Synthesis and Cytotoxicity of N-Substituted Dibenzo[a,j]xanthene-3,11-dicarboxamide Derivatives

Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods

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