Synthesis, Spectroscopic Characterization, Single-Crystal Structure, Hirshfeld Surface Analysis, and Antimicrobial Studies of 3-Acetoxy-2-methylbenzoic Anhydride

Çakmak, Şükriye; Kansız, Sevgi; Azam, Mohammad; Veyisoglu, Aysel; Yakan, Hasan; Kim, Min

doi:10.1021/acsomega.2c00879

Cited by 11 publications

(2 citation statements)

References 47 publications

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“…The molecular Hirshfeld surface [ 23 , 54 , 55 ]: d norm , shape index, curvedness, d e and d i for the title compound are illustrated in Figs. S2 (a–e) and mapped over: d norm ranges (− 0.632 to 1.120 Å), shape index ranges (− 1.000 to 1.000 Å), curvedness (− 4.000 to 0.400 Å), d e ranges (0.718 to 2.411 Å) and d i ranges (0.719 to 2.430 Å), respectively.…”

Section: Resultsmentioning

confidence: 99%

Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsenate Salt of 4-Aminopyridine

et al. 2023

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In this work, a structural and electronic properties of a novel organic arsenate template by 4-aminopyridine, with the general formula (C 5 H 7 N 2 )(C 5 H 8 N 2 )[AsO 4 ]·H 2 O ((4-APH)(4-APH 2 )[AsO 4 ]·H 2 O) have been presented. The density functional theory (DFT) along with B3LYP hybrid functional is employed. The optimized structure was found to be in well consistent with the X-ray diffraction geometry. The examination of the vibrational spectrum was correlated by DFT calculation using the unit cell parameters obtained from the experiment data. Besides, the thermodynamic functions (heat capacity, entropy, enthalpy) from spectroscopic data by statistical methods were obtained for the range of temperature 100–1000 K. In addition, the molecular orbital calculations such as Natural Bond Orbitals (NBOs), AIM approach, HOMO–LUMO energy gap, NLO characteristic and Hirshfeld surface analysis were also performed with the same level of DFT. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization were also investigated based on the natural bond orbital (NBO) analysis. Molecular docking studies were also conducted as part of this study. The theoretical results showed an excellent agreement with the experimental values. Supplementary Information The online version contains supplementary material available at 10.1007/s42250-023-00620-8.

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Section: Resultsmentioning

confidence: 99%

Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsenate Salt of 4-Aminopyridine

et al. 2023

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“…The molecular Hirshfeld surface, − curvedness, d e , d i , fragment, d norm , shape index, and hydrogen-bonding interaction (as dashed lines) for the PA+(FP, CP, BP, IP) compounds are depicted in Figure a–g and are mapped on d norm ranges (0.7568–9.7750), shape index ranges (1.000–1.000), curvedness (4.000–0.400), and d e ranges (1.6541–12). The d norm values were mapped on the Hirshfeld surface by the use of red, blue, and white color plots; the red region appear for the region of close contacts and blue longer contacts.…”

Section: Resultsmentioning

confidence: 99%

Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

Basha,

Ali Khan,

Kubaib

et al. 2023

ACS Omega

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This research describes the preparation of mixtures of new halogen-substituted phenol derivatives and their effects due to linkages with a fatty amide (pentanamide). The molecules were optimized using DFT, and the vibrational and electronic analysis was done subsequently. The energies of frontier molecular orbitals (FMOs) were used to estimate the global chemical reactivity parameters as we suggest that hydrogen-bonded networks may have contributed to the stability and reactivity of the compound. In addition to the experimental investigation, dielectric parameters were calculated. Fukui functions were analyzed to study the chemical reactivity. To get insight into interactions of σ → π* orbitals, natural bond orbital calculations were done. Additionally, surface analysis of the MEP and Hirshfeld charges were performed at the equivalent DFT levels. The research also indicated that both (interaction region indicator) IRI and (electron delocalize range) EDR would proficiently identify chemical-bonding and weak interaction regions, providing a significant advantage in exploring diverse chemical systems and reactions. This indicated that compounds could diffuse through noncovalent interactions, including intramolecular hydrogen bonding. Dielectric relaxation studies taken at five distinct molar ratios identified significant dielectric properties such as ε′, ε″, ε0, and ε∞. The PA with FP, CP, BP, and IP molecules has potential antiviral and antioxidant benefits for carbonic anhydrase, with favorable drug-like features and diverse biological benefits. Pharmacological effects were forecasted using the PASS server, and these molecules exhibited favorable pharmacokinetic properties.

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Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects

Basha,

Kubaib,

Azam

2024

Computational and Theoretical Chemistry

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Synthesis, Spectroscopic Characterization, Single-Crystal Structure, Hirshfeld Surface Analysis, and Antimicrobial Studies of 3-Acetoxy-2-methylbenzoic Anhydride

Cited by 11 publications

References 47 publications

Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsenate Salt of 4-Aminopyridine

Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsenate Salt of 4-Aminopyridine

Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects

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