Synthesis, crystal structure and luminescence properties of acenaphthene benzohydrazide based ligand and its zinc(II) complex

Kumar, Mukesh; Roy, Soumyabrata; Faizi, Md. Serajul Haque; Kumar, Swagat; Singh, Manmohan; Kishor, Shyam; Peter, Sebastian C.; John, Rohith P.

doi:10.1016/j.molstruc.2016.08.004

Cited by 24 publications

(7 citation statements)

References 58 publications

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“…The band near 234 and 425 cm -1 are computed as C-Cl stretching and βCCl in-plane bending vibrations with 34 and 80 % maximum PED character. The out-of-plane vibration πCCl is calculated at 126 cm -1 with 29 % of PED in the molecule under investigation using DFT studies, which fundamentals are well accord with literature values [32,33]. Frontier molecular orbitals: The chemical reactivity and kinetic stability of 9-chloroanthracene was distinguished with the assist of the frontier molecular orbital gap.…”

Section: Introductionsupporting

confidence: 76%

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

Srikanth¹,

Konakanchi

Prashanth

2019

Asian J. Chem.

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The experimental FT-IR spectral analysis of 9-chloroanthracene has worked out by using density functional theory (DFT). The optimized molecular structure and minimum energy of 9-chloroanthracene has analyzed using DFT/B3LYP functional employing 6-311++G(d,p) basis set. The vibrational frequencies along with IR intensities were computed, scaling was used for a better fit between the experimental and computed frequencies, they agreed with rms error 8.48 cm-1 for 9-chloroanthracene. The NLO behaviour of the molecule is investigated from first-order hyperpolarizability. The HOMO and LUMO energies are evaluated to demonstrate the chemical stability, reactivity of molecule. The MESP over the molecules were plotted to evaluate electron density regions and thermodynamic parameters are calculated. Hyper conjugative interactions and charge delocalization of the molecule study from NBO analysis and Fukui functions are evaluated for 9-chloroanthracene. The molecular docking studies were performed against anticancer protein targets Tyrosinase and HER2.

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Section: Introductionsupporting

confidence: 76%

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

Srikanth¹,

Konakanchi

Prashanth

2019

Asian J. Chem.

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“…In this complex Zr(IV) bonded with one water molecule to complete the six‐coordination sphere. The Zr‐N17, Zr‐N46, Zr‐N19 and Zr‐N39 bond lengths are 2.339, 2.272, 2.027 and 2.039 Å also, the bond distance between Zr‐O H2O is 2.161 Å . The angles around Zr(IV) with surrounding oxygen and nitrogen atoms vary from 68.99° to 164.51°; these values differ legally from these expected for a regular octahedron.…”

Section: Computational Detailsmentioning

confidence: 84%

Spectroscopic, DFT and antimicrobial activity of Zn(II), Zr(IV), Ce(IV) and U(VI) complexes of N,N‐ chelated 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile

Sadeek

El‐Hamid

Zordok

2018

Applied Organom Chemis

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Four novel metal complexes of 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile (H2L) with Zn(II), Zr(IV), Ce(IV) and U(VI) were synthesized. The structure was elucidated using elemental analysis, melting point, molar conductivity; spectroscopic techniques (IR, 1H NMR, UV–Vis., mass spectra) as well as thermo gravimetric analysis. The spectroscopic data proved that H2L chelated with the metal ions as a bidentate ligand through Namino and Ncarbinitrile atoms. The molecular structure of the complexes was determined using density functional theory (DFT). The central metal ion in each complex is six‐coordinate and the angles around it vary from 62.74° to 166.46°; these values agree with distorted octahedral geometry. The calculated total energy of the complexes found in the region – 406.342 to −459.717 au and the dipole moment change from 4.675 to 13.171D. The antibacterial and antifungal activities of the ligand, metal salts and complexes were estimated on some microorganisms. The complexes showed significant antibacterial profile in comparison to the free ligand.

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“…Hydrazone ligand (L1) was successfully prepared from the condensation reaction of acenaphthenequinone and benzhydrazide in methanol medium. 15 Further, the mononuclear arene Ru(II) hydrazone complex of [(η 6 -p-cymene)Ru(L1)Cl] was achieved by the reaction of [RuCl 2 (η 6 -p-cymene)] 2 with the hydrazone ligand (L1) in ethanol solvent and stirred for 3 h. The orange solid gets precipitated, which was filtered and dried in vacuum. The synthesized complex was stable in air and soluble in common organic solvents (Scheme 2).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Arene Ruthenium(II)-Catalyzed Sustainable Synthesis of 2,4-Disubstituted Quinazolines via Acceptorless Dual Dehydrogenative Coupling of Alcohols

Sundar,

Veerappan,

Pennamuthiriyan

et al. 2023

J. Org. Chem.

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Synthesis, crystal structure and luminescence properties of acenaphthene benzohydrazide based ligand and its zinc(II) complex

Cited by 24 publications

References 58 publications

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

Spectroscopic, DFT and antimicrobial activity of Zn(II), Zr(IV), Ce(IV) and U(VI) complexes of N,N‐ chelated 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile

Arene Ruthenium(II)-Catalyzed Sustainable Synthesis of 2,4-Disubstituted Quinazolines via Acceptorless Dual Dehydrogenative Coupling of Alcohols

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