Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)naphthalene

Sumaya, U. Mohamooda; Karunakaran, Jayachandran; Biruntha, K.; Mohanakrishnan, Arasambattu K.; Usha, G.

doi:10.1107/s2056989018008332

Cited by 8 publications

(1 citation statement)

References 15 publications

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“…The cylinder's radius is related to the amount of the interaction energy in a given direction. 62 The overall fingerprint plot for the molecule is shown in Figure 9. Those decomposed into H Koenderink's useful curvature measures, curvedness and shape index, 63 provide additional chemical insight into molecular packing.…”

Section: Hirshfeld Surface (Hs) Analysismentioning

confidence: 99%

Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

Thaçi,

Reka,

Ristovska

et al. 2023

Maced. J. Chem. Chem. Eng.

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A monocarbonyl analog of curcumin, (2E,5E)-2,5-bis(2-methoxybenzylidene)-cyclopentanone (B2MBCP), was prepared and characterized via spectroscopic methods (NMR, UV-Vis, FT-IR, and MS). Furthermore, density functional calculations were implemented to study the molecular structure and spectroscopic features, as well as adsorption properties. In addition, Hirshfeld surface and NBO theoretical analysis were carried out. The reduced density gradient (RDG) analysis via non-covalent interactions (NCI) and interaction region indicator (IRI) indicate the presence of extensive Van der Waals interactions. These interactions are classified in different contributions and energy stabilization from Hirshfeld surface analysis where the dominant type of contacts are H···H contacts. The molecular docking studies of B2MBCP with DNA revealed cooperative interactions that led to intercalation. The results from the cyclic voltammetry (CV) measurements agreed with the calculated energies of the frontier orbitals and the compound structure. Theoretical studies indicated that the relatively flat B2MBCP is adsorbed onto a graphene surface, with a significant adsorption energy of –41.19 kcal/mol. The results of this study provide a better overall picture of the properties of MAC with a cyclopentanone core and can be taken as a useful guide in the search for new biologically active compounds and new possible means of delivery.

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Section: Hirshfeld Surface (Hs) Analysismentioning

confidence: 99%

Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

Thaçi,

Reka,

Ristovska

et al. 2023

Maced. J. Chem. Chem. Eng.

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Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand

Socha

Pandya

Patel

et al. 2023

Inorganic Chemistry Communications

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Structural investigations and theoretical insights of a polymethoxy chalcone derivative: Synthesis, crystal structure, 3D energy frameworks and SARS CoV-2 docking studies

Kumara¹,

Jyothi

Kouser

et al. 2023

Journal of Molecular Structure

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Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)naphthalene

Abstract: In the title naphthalene derivative, the mean plane of the naphthalene ring system makes dihedral angles of 65.24 (12)° with the dimethylphenyl ring and 55.82 (12)° with methoxyphenyl ring. The latter two rings are inclined to each other by 59.28 (14)°.

Cited by 8 publications

References 15 publications

Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand

Structural investigations and theoretical insights of a polymethoxy chalcone derivative: Synthesis, crystal structure, 3D energy frameworks and SARS CoV-2 docking studies

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Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)naphthalene

Abstract: In the title naphthalene derivative, the mean plane of the naphthalene ring system makes dihedral angles of 65.24 (12)° with the di­methyl­phenyl ring and 55.82 (12)° with meth­oxy­phenyl ring. The latter two rings are inclined to each other by 59.28 (14)°.

Cited by 8 publications

References 15 publications

Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand

Structural investigations and theoretical insights of a polymethoxy chalcone derivative: Synthesis, crystal structure, 3D energy frameworks and SARS CoV-2 docking studies

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Abstract: In the title naphthalene derivative, the mean plane of the naphthalene ring system makes dihedral angles of 65.24 (12)° with the dimethylphenyl ring and 55.82 (12)° with methoxyphenyl ring. The latter two rings are inclined to each other by 59.28 (14)°.