Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G.R.

doi:10.1016/j.molstruc.2015.07.003

Cited by 38 publications

(18 citation statements)

References 23 publications

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“…The theoretically observed frequencies are in good agreement with the experimental frequencies. These C=O vibrations are also shown fairly good coherent in literature survey [26,27].…”

Section: C=o Vibrationssupporting

confidence: 77%

HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

Rajesh¹,

Gunasekaran²,

Rajesh³

2018

IJCTR

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:The vibrational spectra analysis of Sitagliptin was calculated using density functional theory method(B3LYP) by employing 6-31G (d, p) basis set, compared with experimental FT-IR and FT-Raman spectra in the region of 4000-400 cm -1 and 4000-100 cm -1 . The electronic properties like Homo-Lumo energies and molecular electrostatic potential (MEP) have been computed. The experimental FT-IR and FT-Raman spectra were compared with theoretical spectrograms. The Mullikan atomic charges were also calculated. The inter and intramolecular interactions of title molecule has been visualized using NBO analysis. Electronic stability of the title compound arising from hyper conjugative interactions and charge delocalization were also investigated based on NBO analysis.

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“…The theoretically observed frequencies are in good agreement with the experimental frequencies. These C=O vibrations are also shown fairly good coherent in literature survey [26,27].…”

Section: C=o Vibrationssupporting

confidence: 77%

HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

Rajesh¹,

Gunasekaran²,

Rajesh³

2018

IJCTR

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“…The Molecular electrostatic potential (MESP) represents the net electrostatic effect of a molecule which is generated from the total charge distribution in the molecule. The MESP correlates very well with the partial charges, electronegativity, dipole moments and chemical reactivity of the molecule [27][28][29]. In the case of chemical reactivity, the region of the molecule susceptible to electrophilic or nucleophilic attack can be identified by the total electron density surface mapped with the electrostatic potential.…”

Section: Molecular Electrostatic Potential (Mesp)mentioning

confidence: 83%

Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

Khan

Rashid

Islam

et al. 2016

SQU Journal for Science

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Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO) energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of 2-methylimidazole. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in four solvent systems, namely water, dimethylsulfoxide (DMSO), n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2)-N(1), C(4)-C(5) and N(1)-H(7) bond lengths and N(1)-C(5)-C(4) bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.

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“…The MESP correlates very well with the partial charges, electronegativity, dipole moments and chemical reactivity of the molecule. [17][18][19] In the case of chemical reactivity, the region of the molecule susceptible to electrophilic or nucleophilic attack can be identified by the total electron density surface mapped with the electrostatic potential. The MESP contour map of botulin, calculated at the B3LYP/6-31G(d,p), is shown in Figure 3.…”

Section: Resultsmentioning

confidence: 99%

Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

Khan

Rashid

Hossain

et al. 2017

Dhaka Univ. J. Pharm. Sci

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Ab initio calculations were carried out to studysolvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of betulin. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in six solvent systems namely water, dimethyl sulfoxide (DMSO), acetonitrile, n-octanol, chloroform and carbontetrachloride. The solvation free energy of betulin increases with decreasing polarity of the solvent. No systematic trend of hyperpolarizability with solvent polarity is found. Molecular electrostatic potential (MESP) and Mulliken population analysis (MPA) reveal that the most possible sites for nucleophilic attack are C30, H76 and H77 and electrophilic attack are O1 and O2 among the atoms in betulin. However, the dipole moment, polarizability, chemical potential, electronegativity and electrophilicity index of betulin increase on going from non-polar to polar solvents. Chemical hardness was also increased with decreasing polarity of the solvent and opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of betulin in different solvent systems.

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Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

Cited by 38 publications

References 23 publications

HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

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