Spectroscopic and molecular structure (monomeric and dimeric structure) investigation of 2-[(2-hydroxyphenyl) carbonyloxy] benzoic acid by DFT method: A combined experimental and theoretical study

Muthu, S.; Paulraj, E. Isac

doi:10.1016/j.molstruc.2013.01.043

Cited by 53 publications

(9 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This vibration is aggrement with experimental over the range. The bending vibrations of C-H in plane/out of plane are located at 1000-1300 /800-950cm -1 , respectively [22][23][24][25]. In here the C-H in plane (out of plane) bending vibrations are found in the range 1075-1463 cm -1 (788-982 cm -1 ).…”

Section: Vibrational Spectramentioning

confidence: 60%

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Evecen

2018

Sakarya University Journal of Science

View full text Add to dashboard Cite

Molecular geometry, vibrational frequencies and electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness) of the Schiff-bases compound C16H16BrNO3 were investigated using DFT(B3LYP) method. Besides, the conformational analysis was made with respect to selected degrees of torsional freedom τ(C3C2C1N1) torsional. Molecular electrostatic potential, frontier molecular orbital energies and non linear optic analysis of molecule have been performed by using Gaussian 09W program. The non linear optic analysis indicates that this molecule can be evaluated as an attractive object for nonlinear optical material studies.

show abstract

Section: Vibrational Spectramentioning

confidence: 60%

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Evecen

2018

Sakarya University Journal of Science

View full text Add to dashboard Cite

show abstract

“…The individual atomic charges determined by Mulliken atomic charge are utilized to compute the Fukui function. In the present work, local descriptors like, the Fukui function (f r + ,f r − ,f r 0 ), local softness (sr + , sr − and sr 0 ) and electrophilicity indices (ωr + , ωr − and ωr 0 ) for preferred atomic sites in 7B3M5D have been presented in ( Table 4 ) [ 36 , 37 ]. It has been discovered that Mulliken atomic charge plan predicted that O27 has a higher value which illustrates the probable locales for the electrophilic attack.…”

Section: Resultsmentioning

confidence: 99%

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

Govindammal

Prasath

Kamaraj

et al. 2021

Heliyon

Self Cite

View full text Add to dashboard Cite

The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtained in the title compound. Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6–311++G (d,p) level of theory. The HOMO-LUMO, MEP, and Fukui function analysis has been used to elucidate the information regarding charge transfer within the molecule. The stabilization energy and charge delocalization of the 7B3M5D were performed by NBO analysis. This article assesses that the title compound act as a potential inhibitor of the PI3K/AKT inhibitor through in silico studies, like molecular docking, molecular dynamics (MD), ADMET prediction and also this molecule obeys Lipinski's rule of five. 7B3M5D was docked effectively in the active site of PI3K/AKT inhibitor.

show abstract

“…The individual atomic charges calculated by Mulliken population analysis (MPA) have been used to calculated the Fukui function. The Fukui function (ƒ + ( ⃗), ƒ -( ⃗), ƒ 0 ( ⃗)), ( ) [61] for selected atomic sites in the title molecule have been listed in Table 4. Yang and Mortier [62] have given a simple procedure for the calculation of the atomic condensed Fukui function indices based on the MPA and the three possible forward, backward, and central finite difference approximations to the derivatives [63].…”

Section: Local Reactivity Descriptorsmentioning

confidence: 99%

“…The thermodynamic correlation fitting equations are as follows: The thermodynamic data provide very helpful information for further investigation of the title molecule. They can be used to compute the thermodynamic energy according to the relationship between thermodynamic functions and to evaluate the directions of chemical behavior according to the second law of thermodynamics in the thermochemical field [79].…”

Section: Thermodynamic Propertiesmentioning

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.

View full text Add to dashboard Cite

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.

show abstract

Spectroscopic and molecular structure (monomeric and dimeric structure) investigation of 2-[(2-hydroxyphenyl) carbonyloxy] benzoic acid by DFT method: A combined experimental and theoretical study

Cited by 53 publications

References 44 publications

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

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

Contact Info

Product

Resources

About