Synthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone

Muthu, S.; Porchelvi, E. Elamurugu; Karabacak, M.; Asiri, Abdullah M.; Swathi, Sushmita S.

doi:10.1016/j.molstruc.2014.10.024

Cited by 70 publications

(9 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The drug-likeness properties of 2BMN have been studied using Veber's rule, Lipinski's rule of 5 and Ghose filter [ 49 , 50 , 51 ]. Lipinski's rule of 5 deals in predicting if a biologically active compound is orally active by studying its chemical and physical properties.…”

Section: Resultsmentioning

confidence: 99%

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

Saji¹,

Prasana²,

Muthu³

et al. 2021

Heliyon

Self Cite

View full text Add to dashboard Cite

The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311þþG(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. An energy gap of 4.208 eV shows the stability of the molecule. The reactive sites were predicted using Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Fukui calculations. Hence all electrophilic sites and nucleophilic areas of the molecule were determined. The delocalization of electron density was studied using NBO calculations. The intramolecular transitions and stability of structure were explained using in detail using the former. As the compound satisfies drug-like properties and has a softness value (indicating its less toxic nature), it may be used as a pharmaceutical product. Molecular docking studies were made and the protein-ligand binding properties were discussed. It was found out that title compound exhibits anti-cancer activities. The low binding energy predicts that the compound may be modified as a drug for treating Cancer.

show abstract

Section: Resultsmentioning

confidence: 99%

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

Saji¹,

Prasana²,

Muthu³

et al. 2021

Heliyon

Self Cite

View full text Add to dashboard Cite

show abstract

“…The chemical hardness value is 5.087 eV for. This molecule is harder than some similar molecules (Bayrakdar et al, 2015;Muthu et al, 2015). Table 2.…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 93%

Electronic and Thermodynamic Properties of a Derivative of Dithiophosphonates

Bayrakdar¹

2019

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

View full text Add to dashboard Cite

In this work, thermodynamic properties (Heat capacity, Entropies, Enthalpy, Gibbs free and Thermal energy) and frontier (HOMO, LUMO) molecular orbitals of a derivative dithiophosphonates molecule which is [+HN(C2H5)3][CH3CHOC6H3(CF3)2)(CH3OC6H4)PS2-] in the ground state were calculated by using the quantum chemical calculation method such as density functional theory (DFT) employing B3LYP and HF levels with the 6-31G(d) basis set. In addition, the frontier molecular orbitals analysis of the molecule were researched using computational methods. Properties about the charge density distribution of the title compound and its chemical reactivity has been investigated with mapping molecular electrostatic potential surface.

show abstract

“…One another way to increase non-linear optical properties is to add donor and acceptor groups. If the donor and acceptor groups are powerful, delocalization of π electron cloud on organic molecules increases and as a result of this polarizability and first hyperpolarizability of organic molecules increase [10]. Calculated values of electronic dipole moment (μ), polarizability (α) and the first hyperpolarizability (β) are 4.02 Debye, 32.05 Å 3 and 1.96×10 -30 cm 5 /esu, respectively.…”

Section: Non-linear Optical Propertiesmentioning

confidence: 96%

Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Liu¹,

Sun²,

Guo³

et al. 2016

Proceedings of the 3rd International Conference on Material Engineering and Application (ICMEA 2016)

View full text Add to dashboard Cite

In this work, theoretical calculations have been performed on urea maleic acid (UMA) by using density functional theory (DFT) method at B3LYP/6-311++G(d,p) basis set levels. In calculation of electronic absorption spectra, TD-DFT calculations have been carried out. The calculated HOMO-LUMO energies confirm the nonlinear optical activity. The correlations between the statistical thermodynamics and temperature have also been obtained. These results discussed in this study will upsurge the knowledge to design and synthesize urea derivatives with exceptional chemical, physical and biological properties.

show abstract

Synthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone

Cited by 70 publications

References 43 publications

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

Electronic and Thermodynamic Properties of a Derivative of Dithiophosphonates

Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Contact Info

Product

Resources

About