Spectroscopic (FT-IR, FT-Raman and UV-Vis), computational (ELF, LOL, NBO, HOMO-LUMO, Fukui, MEP) studies and molecular docking on benzodiazepine derivatives- heterocyclic organic arenes

Muthu, S.; Aayisha, S.; Ramesh, P.; Raja, M.

doi:10.1016/j.cdc.2020.100574

Cited by 39 publications

(6 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the ELF image (Figure ), regions highlighted in a distinct red hue conspicuously manifest around hydrogen atoms and within C–C and C–N bonds, denoting the prevalence of pronounced electron localization attributed to covalent bonding or the presence of lone electron pairs or nuclear shells in these regions. Furthermore, certain carbon atoms exhibit a discernible blue coloration, indicative of the existence of delocalized electron clouds around them . In contrast, the hydrogen atom in the LOL images (Figure ) is depicted in a pristine white hue, suggesting that the ED surpasses the upper threshold of the color scale in these regions.…”

Section: Resultsmentioning

confidence: 97%

“…Furthermore, certain carbon atoms exhibit a discernible blue coloration, indicative of the existence of delocalized electron clouds around them. 58 In contrast, the hydrogen atom in the LOL images (Figure 9) is depicted in a pristine white hue, suggesting that the ED surpasses the upper threshold of the color scale in these regions. Moreover, persistent blue hues are consistently discerned around sulfur atoms, which implies the existence of electron depletion regions between the valence shell and inner shell in the LOL maps.…”

Section: Mulliken Analysismentioning

confidence: 93%

See 1 more Smart Citation

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Azzouzi,

Azougagh,

Ouchaoui

et al. 2023

ACS Omega

View full text Add to dashboard Cite

In this study, (E)-2-phenyl-N-(thiophen-2ylmethylene)imidazo[1,2-a]pyrimidin-3-amine (3) is synthesized, and detailed spectral characterizations using 1 H NMR, 13 C NMR, mass, and Fourier transform infrared (FT-IR) spectroscopy were performed. The optimized geometry was computed using the density functional theory method at the B3LYP/6-311++G(d,p) basis set. The theoretical FT-IR and NMR ( 1 H and 13 C) analysis are agreed to validate the structural assignment made for (3). Frontier molecular orbitals, molecular electrostatic potential, Mulliken atomic charge, electron localization function, localized orbital locator, natural bond orbital, nonlinear optical, Fukui functions, and quantum theory of atoms in molecules analyses are undertaken and meticulously interpreted, providing profound insights into the molecular nature and behaviors. In addition, ADMET and drug-likeness studies were carried out and investigated. Furthermore, molecular docking and molecular dynamics simulations have been studied, indicating that this is an ideal molecule to develop as a potential vascular endothelial growth factor receptor-2 inhibitor.

show abstract

Section: Resultsmentioning

confidence: 97%

Section: Mulliken Analysismentioning

confidence: 93%

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Azzouzi,

Azougagh,

Ouchaoui

et al. 2023

ACS Omega

View full text Add to dashboard Cite

show abstract

“…Structure of the compound C1 were computed with WB97XD/6‐311 + G(2d,p) basis set. [ 24,25 ] C1 compound obtained with 50 atoms and 144 mode of vibration in C1 point group. Three types of vibrations are observed which is 49 stretching mode, 48 bending modes and 47 torsion modes are presented, and the scaling factor is 0.9651 (18).…”

Section: Resultsmentioning

confidence: 99%

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Begum,

Rao,

Rao

et al. 2022

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

The compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction also studied for another theoretical evidence of the titled compound. The ADMET properties are also studied for in this compound for the support of Swiss ADMET online tool. Molecular docking study showed a high binding affinity of ‐7.9 kcal/mol to act as a 5‐hydroxytryptamine release stimulant.

show abstract

“…Subsequently, we will visualize the optimized molecular structure using ChemCraft software. The experimentally synthesized crystal structure will undergo analysis using Mercury 2.0 software [18]. For investigating the molecule's HOMO-LUMO (Higher Occupied Molecular Orbital-Lower Unoccupied Molecular Orbital) characteristics [17,18], we will utilize the GaussView 5.0 program.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The experimentally synthesized crystal structure will undergo analysis using Mercury 2.0 software [18]. For investigating the molecule's HOMO-LUMO (Higher Occupied Molecular Orbital-Lower Unoccupied Molecular Orbital) characteristics [17,18], we will utilize the GaussView 5.0 program. Additionally, Gaussian 09 software with the B3LYP-6-311++G basis set will be employed to perform a Natural Bond Orbital (NBO) analysis [19].…”

Section: Computational Detailsmentioning

confidence: 99%

A Quantum Chemical Investigation on Structural, Spectroscopic and Nonlinear Optical properties of an Organic Molecule Serotonin

et al. 2024

Int. Res. J. multidiscip. Technovation

View full text Add to dashboard Cite

Serotonin, a neurotransmitter known for promoting feelings of happiness and optimism, was the subject of theoretical studies conducted using Gaussian software. In these experiments, the 6-311++G/B3LYP basis set was employed. The finite-field-based B3LYP/6-311++G (d,p) approach was used to compute the first-order hyper polarizability and associated properties of this chemical system. Additionally, a Natural Bond Orbital (NBO) analysis was conducted to assess the molecule's stability, taking into account hyper conjugative interactions and charge delocalization. Additionally, HOMO-LUMO energy levels were computed to assess whether a chemical exhibits electrophilic or nucleophilic characteristic. TD-DFT simulations were conducted to examine the electrical and optical characteristics of the material, including absorption wavelengths and excitation energy. Subsequently, the chemical compound's electrophilic or nucleophilic nature was determined by calculating the molecular electrostatic potential (MEP).

show abstract

Spectroscopic (FT-IR, FT-Raman and UV-Vis), computational (ELF, LOL, NBO, HOMO-LUMO, Fukui, MEP) studies and molecular docking on benzodiazepine derivatives- heterocyclic organic arenes

Cited by 39 publications

References 29 publications

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

A Quantum Chemical Investigation on Structural, Spectroscopic and Nonlinear Optical properties of an Organic Molecule Serotonin

Contact Info

Product

Resources

About