HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes

Arıcı, Kani; Yurdakul, Murat; Yurdakul, Şenay

doi:10.1016/j.saa.2004.03.026

Cited by 28 publications

(13 citation statements)

References 27 publications

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“…In our earlier works we have shown that the DFT methods reproduce well vibrational frequencies, infrared intensities, and molecular parameters [20,21].…”

Section: Introductionmentioning

confidence: 72%

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FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

Yurdakul

Badoğlu

2009

Struct Chem

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The geometry, frequency, and intensity of the vibrational bands of imidazo[1,2-a]pyridine (which is abbreviated as impy) were obtained by the density functional theory (DFT) calculations with BLYP, B3LYP, and B3PW91 functionals and 6-31G(d) basis set. The optimized geometric bond lengths and bond angles are in good agreement with the available X-ray data. The infrared spectrum of imidazo[1,2-a]pyridine was computed by the DFT method in order to reproduce the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments. Total energy distribution and isotopic shifts have been calculated in order to help for the perfect assignment of the vibrational modes. The zinc halide complexes Zn(impy) 2 X 2 [X = Cl, Br, and I] have also been synthesized. The compounds were characterized using the elemental analysis, FT-IR spectra, and quantum chemical calculations. The geometry optimization of Zn(impy) 2 X 2 yields distorted tetrahedral environment around Zn ion.

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“…In our earlier works we have shown that the DFT methods reproduce well vibrational frequencies, infrared intensities, and molecular parameters [20,21].…”

Section: Introductionmentioning

confidence: 72%

“…Figure 3 shows the normal coordinate displacements for some selected modes. These include modes 19,21,25,26,27,31, and 32 of A 0 symmetry, and 17 of A 00 symmetry. The vibrational motions are presented by the vector corresponding to the atomic displacement for each atom and computed wavenumbers.…”

Section: Vibrational Frequencies and Assignmentsmentioning

confidence: 99%

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

Yurdakul

Badoğlu

2009

Struct Chem

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“…Subsequently solute-solvent interactions take place and might be geometry of solute changes. 8 Keeping in view these solute-solvent interactions, we studied our system in gas and solvent phase. Table 1 shows a variation in bond lengths and angles.…”

Section: Resultsmentioning

confidence: 99%

“…8 Krishnakumar et al (2005) also reported FT-IR and FT-Raman spectra in gas phase. 9 R. P. Gangadharan et al (2014) reported NBO using B3LYP with 6-31G (d, p) basis set, 10 however, some discrepancies have been observed regarding the assignment of NBO analysis.…”

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Khalid¹,

Ali²,

Aslam³

et al. 2017

IJPSR

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N-heterocyclic compounds have extensive biological and pharmaceutical applications. 8-Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent biological significance of the 8-HQ prompted us to extend the DFT based studies. The frontier molecular orbitals (FMOs), UV-VIS and solvation model based studies remained unknown. Therefore, we intended to study the natural bond orbital, FMOs, UV-VIS, thermodynamic properties and medium influence on solvation energies, dipole moment, FT-IR and FT-Raman using polarizable continuum model (PCM) and density-based solvation model (SMD). The electronic properties of molecule were calculated by M06-2X/6-31G (d,P) and B3LYP/6-31G (d,p) level of theories. The solvent influence on the geometric parameters, FT-IR and FT-Raman were studied by B3LYP /6-31G(d) method. A good correspondence is found between the optimized parameters and the reported X-ray data. Natural bond orbital reveals that the maximum stabilization energy reached up to 39.64kJ/mol which is responsible for extra stability of the molecule. In solvated 8-HQ, a significant medium effects on FT-IR and FT-Raman intensities is observed. The intensities enhanced from gas to solvent phase. The solvation free energies are found to be -28.710 and -39.456 kJ/mol in PCM and SMD models respectively. FMOs suggested that this molecule contain less hardness and larger softness values. These findings reveal that the molecule might be bioactive.

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Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)2]NO3 complex

Soliman

2012

J Mol Model

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The gas phase molecular structure of a single isolated molecule of [Ag(Etnic)(2)NO(3)];1 where Etnic = Ethylnicotinate was calculated using B3LYP method. The H-bonding interaction between 1 with one (complex 2) and two (complex 3) water molecules together with the dimeric formula [Ag(Etnic)(2)NO(3)](2);4 and the tetrameric formula [Ag(Etnic)(2)NO(3)](4);5 were calculated using the same level of theory to model the effect of intermolecular interactions and molecular packing on the molecular structure of the titled complex. The H-bond dissociation energies of complexes 2 and 3 were calculated to be in the range of 12.220-14.253 and 30.106-31.055 kcal mol(-1), respectively, indicating the formation of relatively strong H-bonds between 1 and water molecules. The calculations predict bidentate nitrate ligand in the case of 1 and 2, leading to distorted tetrahedral geometry around the silver ion with longer Ag-O distances in case of 2 compared to 1, while 3 has a unidentate nitrate ligand leading to a distorted trigonal planar geometry. The packing of two [Ag(Etnic)(2)NO(3)] complex units; 4 does not affect the molecular geometry around Ag(I) ion compared to 1. In the case of 5, the two asymmetric units of the formula [Ag(Etnic)(2)NO(3)] differ in the bonding mode of the nitrate group, where the geometry around the silver ion is distorted tetrahedral in one unit and trigonal planar in the other. The calculations predicted almost no change in the charge densities at the different atomic sites except at the sites involved in the C-H⋯O interactions as well as at the coordinated nitrogen of the pyridine ring.

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HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes

Cited by 28 publications

References 27 publications

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

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Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)2]NO3 complex

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