Synthesis, crystallographic structure, theoretical calculations, spectral and thermal properties of trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate

Kansız, Sevgi; Tolan, Arda; İçbudak, Hasan; Dege, Necmi

doi:10.1016/j.molstruc.2019.04.058

Cited by 25 publications

(3 citation statements)

References 33 publications

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“…A relatively short N1-C1 bond indicates strongconjugation in the N1-C1 O4 fragment. Overall, the bond lengths in this anion compare well with those observed in other acesulfamate salts known from the literature (Yıldırım et al, 2019;Kansız et al, 2019). The six-membered acesulfamate ring adopts an envelope conformation with atom S1 as the flap; its deviation from the basal plane is 0.555 (1) Å .…”

Section: Structural Commentarysupporting

confidence: 78%

Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

Kansız¹,

Faizi²,

Aydin³

et al. 2020

Acta Cryst E

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The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S−, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N—H...O, N—H...N, O—H...O and C—H...O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O...H/H...O (43.1%) and H...H (24.2%) contacts.

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Section: Structural Commentarysupporting

confidence: 78%

Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

Kansız¹,

Faizi²,

Aydin³

et al. 2020

Acta Cryst E

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“…Electrophilic attacks involve electron-seeking species (electrophiles), while nucleophilic attacks involve electrondonating species (nucleophiles). These attacks play a crucial role in chemical reactions, with electrophiles and nucleophiles interacting to form new chemical bonds [18][19][20][21].…”

Section: B the Molecular Electrostatic Potentialsmentioning

confidence: 99%

Quantum Chemical Insights into 2-[2-(Benzyloxy)benzylidene] malononitrile: DFT Analysis, MEP Surface Mapping, and HOMO-LUMO Energies

2023

Proceeding Book of 4th International Conference on Engineering and Applied Natural Sciences ICEANS 2023

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Malononitriles and their benzylidene derivatives stand out as a versatile class of organic compounds acclaimed for their wide-ranging pharmacological activities. Their crucial involvement in condensation reactions, driven by the reactivity of the active nucleophilic methylene group, holds profound significance across diverse industries, including medicine, industry, and agriculture. As computational methods have become integral for unraveling molecular-level behavior, this study delves into the theoretical calculations of the compound 2-[2-(benzyloxy)benzylidene] malononitrile. Utilizing Density Functional Theory (DFT) and Lee-Yang-Parr (LYP) with the B3LYP model, a 3-parameter Becke mixed model with correlation energy, and the 6-311G(d,p) basis set, the theoretical framework unfolds. The optimization process seeks the molecular system's solution, bringing it closest to the real system and reaching its most stable state. Post-optimization, the electrophilic and nucleophilic properties, derived from energy, are unveiled through local and global chemical activity calculations. Global chemical activity data, integrating hardness and softness parameters derived from the HOMO and LUMO energies (the primary molecular orbitals), offer insights into the overall reactivity. Concurrently, local chemical activity data, obtained through molecular electrostatic potential map analysis, provide a nuanced understanding of electrophilic and nucleophilic tendencies within the structure. This comprehensive computational approach elucidates the molecular behavior of 2-[2-(benzyloxy)benzylidene] malononitrile, contributing valuable insights for potential applications in various fields.

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“…Molecular electrostatic potential (MEP) analysis is a technique that maps the electron density of a molecule, revealing its electron-rich and electronpoor regions [15,16]. MEP surfaces are colorcoded, with blue representing electron-poor regions and red representing electron-rich regions.…”

Section: B the Molecular Electrostatic Potentialsmentioning

confidence: 99%

Characterization of 4-Oxo-1,4-Dihydropyridine Compound with Ester Moiety Using DFT Calculations

2023

Proceeding Book of 2nd International Conference on Contemporary Academic Research ICCAR 2023

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Compounds comprising pyridine rings exhibit a diverse spectrum of biological activities, including antimicrobial, anticancer, and anti-inflammatory properties. They serve as key constituents in pharmaceutical manufacturing, contributing to the production of essential drugs like antihistamines and antituberculosis medications. Additionally, pyridine derivatives are employed as essential intermediates in the synthesis of a variety of agrochemicals, such as herbicides, insecticides, and fungicides. Furthermore, they function as fundamental building blocks for the creation of various polymers, notably polyvinyl pyridine and polyamide. This study delves into the characterization of a pyridine compound, specifically the 4-oxo-1,4-dihydropyridine compound featuring an ester moiety, utilizing Density Functional Theory (DFT) calculations. The optimized structure was derived employing the B3LYP/6-31G(d,p) basis set. Theoretical computations were conducted in the gas phase to account for phase variation and provide accurate insights. To gauge the stability of the molecule, crucial parameters including chemical potential, global hardness, and electronegativity were calculated using the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). In addition, Molecular Electrostatic Potential (MEP) analysis was employed to pinpoint the areas of positive and negative charge distribution within the molecule, providing information regarding nucleophilic and electrophilic interaction sites. These comprehensive theoretical investigations aim to provide a deeper understanding of the compound's stability, electronic structure, and potential chemical reactivity, shedding light on its potential applications in the pharmaceutical and chemical fields.

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Synthesis, crystallographic structure, theoretical calculations, spectral and thermal properties of trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate

Cited by 25 publications

References 33 publications

Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

Quantum Chemical Insights into 2-[2-(Benzyloxy)benzylidene] malononitrile: DFT Analysis, MEP Surface Mapping, and HOMO-LUMO Energies

Characterization of 4-Oxo-1,4-Dihydropyridine Compound with Ester Moiety Using DFT Calculations

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