Molecular structure, vibrational spectral investigation and the confirmation analysis of 4-Methylesculetin molecule

WOS: 000333614200003In this work, FT-IR, FT-Raman, and FT-NMR spectra of 4-Methylesculetin molecule are presented for the first time. FT-IR, FT-Raman, and FT-NMR spectra of 4MEC have been recorded and analyzed. The FT-IR and FT-Raman spectra of this molecule are recorded at 4000-400 cm(-1) and 50-3500 cm(-1), respectively. The infrared vibrational frequencies, absolute intensities, potential energy profile, HOMO-LUMO plot and NBO analysis of the molecule have been also predicted using Becke's three-parameter hybrid B3LYP method in the density functional theory DFT method. Calculated and experimental data are in good agreement.Ahi Evran University Research FundAhi Evran University [FEN.4003.12.013]Y. Erdogdu would like to thank Ahi Evran University Research Fund for its financial support. Project Numbers: FEN.4003.12.013. Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UYBHM)

Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate – DFT approach

AbstractThe molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO–LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N–H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction

Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone

WOS: 000282108900005In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid sample of 6AF have been done. The geometric structure, conformational analysis, vibrational wavenumbers of 6AF in the ground state have been calculated by using Density Functional Method (B3LYP) with 6-311++G(d,p) as basis set. The normal modes were assigned by potential energy distribution (PED) calculations. A detailed vibrational spectral analysis was carried out and assignments of the observed bands have been proposed on the basis of fundamentals. Theoretically predicted vibrational wavenumbers were compared with available experimental data of molecule. The present experimental analysis on vibrational modes of 6AF can be well supported by theoretical analysis. (C) 2010 Elsevier B.V. All rights reserved.Ahi Evran UniversityAhi Evran University [A10/2009]This work was supported by the Research Fund of Ahi Evran University Project Number: A10/2009. We would like to thank the central laboratory of METU (ODTU) for recording FT-Raman spectra, Gazi University Art and Science Faculty Department of Chemistry for recording FT-IR spectra and Assoc. Prof. Dr. Mustafa KURT for Gaussian 03W program package

Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone

In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid sample of 6AF have been done. The geometric structure, conformational analysis, vibrational wavenumbers of 6AF in the ground state have been calculated by using Density Functional Method (B3LYP) with 6-311++G(d,p) as basis set. The normal modes were assigned by potential energy distribution (PED) calculations. A detailed vibrational spectral analysis was carried out and assignments of the observed bands have been proposed on the basis of fundamentals. Theoretically predicted vibrational wavenumbers were compared with available experimental data of molecule. The present experimental analysis on vibrational modes of 6AF can be well supported by theoretical analysis. (C) 2010 Elsevier B.V. All rights reserved

Identification of interaction of 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid using DFT studies, molecular docking, biological activity and topology analysis for biological applications

1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid and its salts are present in the cells and bodily fluids of many living things, and they play a significant role in biological systems as precursors to pyrimidine nucleosides. The work aims to determine the structural and biological properties of TDPCA by theoretical and experimental spectroscopic investigations. B3LYP/6–311++G(d,p) level computations were used for all theoretical calculations. Functional groups, vibrational modes, and the aromatic nature of TDPCA have all been predicted for the molecule using FT-IR and FT-Raman spectroscopy techniques. The NBO analysis was conducted to comprehend the likely charge transfer interaction that exists in the molecule. The delocalization can be determined by the analysis of HOMO and LUMO. Low energy gap between HOMO and LUMO is shown to be predictive of electron transport and results in bioactivity in the molecule. Analysis of the molecule's topology was done to determine its reactivity. Using molecular docking, the anticancer efficacy of the drug against IA PI 3-kinase inhibitor receptors for protein targets (2WXQ) was investigated

Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy

Comprehensive spectroscopic research has been undertaken to investigate the structural behaviour of the l-lysine monohydrate molecule. The spectral properties of the l-lysine monohydrate molecule in solid phase were examined using Fourier Transform Infrared (FTIR) and Fourier Transform Raman methods. The B3LYP/6–311++G (d, p) computations were used to optimize the structure of the molecule. To provide complete vibrational spectral assignments, vibration energy distribution analysis (VEDA) was used. The Natural bond orbital (NBO) analysis explains the stability and distinct forms of hydrogen bonds with in the molecule. The chemical stability of the molecule is predicted by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. Non-Covalent Interaction (NCI) analysis was done to identify weak interactions according to density of electron of the title compound. The fukui function identified the chemical reactivity sites. To predict its antioxidant efficacy, docking studies were done

FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole

WOS: 000317987400006The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6-311G(d, p) and 6-311++G(d, p) and cc-pVQZ as basis sets) has been used to compute optimized geometry, vibrational wavenumbers of the 4-FPI. Only one tautomeric form was found most stable by using DFT/B3LYP. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution following the scaled quantum mechanical force field methodology. Potential Energy Surface scan studies has also been carried out by ab initio calculations with the same basis sets.Ahi Evran UniversityAhi Evran UniversityThe author (Y. Erdogdu) would like to thank Ahi Evran University Research Fund for its financial support. We would like to thank the central laboratory of METU (ODTU) for recording FT-Raman spectra, Gazi University Art and Science Faculty Department of Chemistry for recording FT-IR spectra

Structural and spectroscopic investigation of 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane and its NLO activity

To identify promising compounds and to develop a potent non-linear optical material, the molecule 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane (AEMC) was selected. FTIR and FT-Raman spectroscopy techniques were employed to predict the functional groups and vibrational modes of AEMC. Gaussian 09 W software was utilised to analyse the parameters of the optimised title compound. Reactive sites were forecasted using MEP plots. To clarify the chemical significance of the molecule, ELF and LOL are utilised. Furthermore, the presence of interactions within the molecule is confirmed by RDG analysis. The strong and weak hydrogen bonds between the non-bonding atoms of AEMC are studied with the aid of AIM analysis. Additionally, the material's capacity to produce non-linear effects (NLO) was ascertained by examining the linear polarizability and first order hyper polarizability values