Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

David, J. G.; Ebenezar, I. John David; Ramalingam, Shyam; C, Ramachandra Raja; Helan,

doi:10.4172/2376-130x.1000106

Cited by 4 publications

(2 citation statements)

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“…Frontier Molecular Orbital Analysis: FMO analysis is a physical property used to determine, ability to absorb light, electronic as well as optical properties of organic compounds 26 . In molecular interaction, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) play the key role.…”

Section: Figmentioning

confidence: 99%

Untitled

2021

IJPSR

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Theoretical studies on two previously synthesized 3-((2, 4-dinitrophenyl) amino)-5-methyl-2-phenylimidazolidin-4-one (1) and 3-((2,4-dinitrophenyl) amino)-2-phenylimidazolidin-4-one (2) were carried out using the Density Functional Theory method. The geometrical parameters of the molecules in the ground state was optimized at the DFT-B3LYP level of theory and ab initio method using 6-31G (d,p) basis set. Bond angle and bond length were calculated from optimized geometry. The calculated bond angle and bond length indicated that both the molecules are planar. Various quantum chemical parameters such as dipole moment (μ), energy difference (ΔE), softness (S) and global hardness (η), highest occupied molecular orbital (EHOMO) and lowest occupied molecular orbital (ELUMO) has been calculated in order to elucidate the adsorption and corrosion inhibition behavior of the molecules. The anticorrosive ability of the molecules was also established. INTRODUCTION:Nitrogen-based heterocyclic chemistry is an important and unique class among the applied branches of organic chemistry, with a significant amount of research dedicated to the development of novel molecules and composites. These molecules have received increasing attention over the past two decades. They contributed to the development of numerous organic synthesis protocols and found abundant applications in the chemical sciences 1,5 . Many N-heterocyclic compounds are broadly distributed in Nature.

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Section: Figmentioning

confidence: 99%

Untitled

2021

IJPSR

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“…Here, three dissimilar ligand groups were linked with the base compound and by studying the suppression of vibrational pattern of thereof, it can be concluded that, whether the property of the base is changed or not. Accordingly, in general, the C-H stretching vibrations are observed in the region 3000-3100 cm 1 for benzene derivatives [16][17][18]. In this case, the C-H stretching bands have been found with medium intensity at 3080 and 3050 cm 1 in Raman spectrum only.…”

Section: Vibrational Analysismentioning

confidence: 99%

Vibrational and NMR Investigation on Pharmaceutical Activity of 2,5- Dimethoxy-4-Ethylamphetamine by Theoretical and Experimental Support

Madanagopal¹,

Peri²,

Gayathri³

et al. 2017

J Mol Pharm Org Process Res

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The Detailed physical, chemical, thermal and circular vibrational investigations have been made on FT-IR, FTRaman, NMR and UV-Visible spectra of 2,5-Dimethoxy-4-ethylamphetamine. The modification of the basic property (deficit hyperactivity disorder) of the base compound (Amphetamine) is favoured by the insertion of two methoxy and ethyl-methyl groups have been discussed in detail. The transitional pattern among NBO emphasized the inducement of the psychedelic activity in the compound. The strong interpretation made on the physical and chemical properties by intense observation using excitations between the electronic energy levels within the molecule have been carried out. The arrangement of the dipole moment of the bonds and the change of resultant magnetic moment were observed from the average Polarizability first order diagonal hyperpolarizability. The receptor and inhibition property of the molecule were interpreted by the identification of reactive sites from molecular electrostatic potential contour map. The chemical reaction continuity is keenly observed from thermodynamical analysis.

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