Vibrational spectroscopic investigation and normal coordinate analysis of the fibrate hypolipidemic agent 5-(2,5-dimethylphenoxy)-2,2-dimethyl pentanoic acid (Gemfibrozil)

Priya, M.; Benitta, T. Asenath; James, C.

doi:10.1016/j.molstruc.2011.01.054

Cited by 9 publications

(2 citation statements)

References 23 publications

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“…For the assignments of CH 2 group frequencies, basically, six fundamentals can be associated to each CH 2 group which is expected to be depolarized [55]. The CH 2 asymmetrical stretching vibration is generally observed above 3000 cm -1 , while the symmetrical stretch would appear between 3000 and 2900 cm -1 [56]. In this study, the asymmetric stretching vibrations were observed at 3166, 3075, 3074 cm -1 in the B3LYP/6-311++G(d,p) method, 2961 cm -1 in the FT-IR spectrum and 2931 cm -1 in the FT-Raman spectrum.…”

Section: Observed and Calculated Vibrational Frequency Of The Title Cmentioning

confidence: 99%

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

AlRabiah

Muthu²,

Al-Omary

et al. 2017

Maced. J. Chem. Chem. Eng.

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Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase. The molecular geometrical parameters, bond length, bond angle and vibrational wave numbers, harmonic vibrational frequency were investigated using the density functional theory B3LYP method with the 6-311++G(d,p) basis set. The stability of the molecule has been investigated using the natural bond orbital (NBO) analysis. The electronic properties such as HOMO-LUMO energies were determined by the time-dependent DFT approach. The thermodynamical properties and the first order hyperpolarizability and molecular electrostatic potential (MEP) of the title compound were also studied. The electron density-based local reactivity descriptors such as the Fukui functions were calculated to explain the chemical selectivity or reactivity site in the molecule. The molecule orbital contributions were investigated using the total density of states (TDOS), the sum of 𝛼 and 𝛽 electron density of states (𝛼𝛽DOS). The molecular docking (ligand-protein) simulations have been performed using the SWISSDOCK server. The full fitness (FF) score and hydrogen bonding interaction and binding affinity values revealed that title compound can act as potential inhibitor against HIV-1 protease.

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Section: Observed and Calculated Vibrational Frequency Of The Title Cmentioning

confidence: 99%

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

AlRabiah

Muthu²,

Al-Omary

et al. 2017

Maced. J. Chem. Chem. Eng.

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“…Usually CH 2 asymmetrical stretching occurs above 3000 cm À1 and symmetrical stretching will appear between 3000 and 2900 cm À1 region [20]. CH 2 [21].…”

Section: Ch 2 and Ch 3 Vibrationsmentioning

confidence: 99%

Quantum chemical studies on structural, vibrational, NBO and hyperpolarizability of N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid

Devi¹,

Kumar

Ramkumaar³

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

Muthu

Renuga²

2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Vibrational spectroscopic investigation and normal coordinate analysis of the fibrate hypolipidemic agent 5-(2,5-dimethylphenoxy)-2,2-dimethyl pentanoic acid (Gemfibrozil)

Cited by 9 publications

References 23 publications

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

Quantum chemical studies on structural, vibrational, NBO and hyperpolarizability of N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid

Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

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