Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound

Sahebalzamani, Hajar; Khaligh, Nina; Ghammamy, Shahriar; Salimi, Farshid; Mehrani, Kheyrollah

doi:10.3390/molecules16097715

Cited by 23 publications

(12 citation statements)

References 15 publications

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“…Hydrogen bonds can effectively bind counter ions and even solvent molecules in a structure thereby contributing to the shape and supramolecular assembly of the compound. Such interactions have been found to stabilize the crystal lattice [11] [13] [14] [15] [16]. Intermolecular interactions are therefore of fundamental significance to hydrogen-bonded organic and metal-organic supramolecular structures [16].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization and Crystal Structure of Cobalt(II) Complex of a Schiff Base Derived from Isoniazid and Pyridine-4-Carboxaldehyde

Mainsah¹,

Ntum²,

Conde³

et al. 2019

CSTA

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A new hydrogen bonded Cobalt(II) Schiff base complex, N'-(pyridine-4-carboxaldehyde) isonicotinoylhydrazone Cobalt(II), has been synthesized from isoniazid and pyridine-4-carboxaldehyde and characterized by IR spectroscopy, 1 H-NMR, elemental analysis, TGA and single crystal X-ray structure determination. X-ray crystal structure analysis shows an octahedral complex with a metal centre coordinated to two ligand molecules through the pyridine nitrogen atoms and four water molecules and containing two nitrate groups as counter ions. The complex crystallizes in the monoclinic crystal system and P2(1)/n space group. The unit cell dimensions are: a = 7.2108(4) Å, b = 16.6020(9) Å, c = 13.0389(6) Å, α = 90˚, β = 103.972(4)˚, γ = 90˚. The molecule is symmetrical about the cobalt centre as observed from the 1 H-NMR and 13 C-NMR and confirmed by the single crystal X-ray structure of the complex. Thermogravimetric analysis shows two steps decomposition of the complex to leave a metal oxide residue. The title compound is expected to be biologically active as one of the precursors (isoniazid) is a therapeutic agent with well-established clinical applications.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization and Crystal Structure of Cobalt(II) Complex of a Schiff Base Derived from Isoniazid and Pyridine-4-Carboxaldehyde

Mainsah¹,

Ntum²,

Conde³

et al. 2019

CSTA

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“…Organometallic and coordination chemistries of oximes constitute an active research area with efforts in particular being directed toward unusual reactivity modes of oximes and their complexes [2,3,9,10]. Schiff base metal complexes have been widely studied because they have industrial, antifungal, antibacterial, anticancer and herbicidal applications [11]. The condensation of primary amines with carbonyl compounds yields Schiff bases that are regarded as one of the most important group of chelators for facile preparations of new metal chelates.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

et al. 2015

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Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N 4 donor sets derived from the condensation of isonitroso-p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13 C and 1 H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.

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“…In addition, in order to confirm the stereo‐structures and obtain deeper insights into the structural characteristics of chiral pyridinonethiols, the density functional theory (DFT) was applied. The DFT is considered an effective computational method for studying organic compounds as it illustrates the chemical reactivity, orbitals, energy gap, and electronegativity dipole moment characteristic function .…”

Section: Introductionmentioning

confidence: 99%

Rational Design to Construct Pyridinonethiol and Its Annulated Frameworks of Expected Significant Antitumor Activity and Geometrical Optimizations

Hamama

Ibrahim

Ghaith

et al. 2016

Journal of Heterocyclic Chem

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We exploited the utilization of 2‐methyl‐2‐phenyl‐1,3‐oxathiolan‐5‐one (1) that acts as activated thioglycolic acid as mercaptoacetyl transfer agent to build new pyridinonethiol derivatives via multicomponent domino reactions of 1 with different acyclic or cyclic α,β‐unsaturated carbonyl compounds and aniline using CeCl3∙7H2O/KI as Lewis acid catalyst. Furthermore, the new synthesized compounds were biologically evaluated for antitumor efficiency. The geometries and normal modes of vibrations obtained from calculations are in good agreement with the experimentally observed data.

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Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound

Cited by 23 publications

References 15 publications

Synthesis, Characterization and Crystal Structure of Cobalt(II) Complex of a Schiff Base Derived from Isoniazid and Pyridine-4-Carboxaldehyde

Synthesis, Characterization and Crystal Structure of Cobalt(II) Complex of a Schiff Base Derived from Isoniazid and Pyridine-4-Carboxaldehyde

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

Rational Design to Construct Pyridinonethiol and Its Annulated Frameworks of Expected Significant Antitumor Activity and Geometrical Optimizations

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