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Spectroscopic (FT-IR and FT-Raman), quantum computational (DFT) and molecular docking studies on 2(E)-(4-N,N-dimethylaminobenzylidene)-5-methylcyclohexanone
- Source :
- Materials Today: Proceedings. 50:2695-2702
- Publication Year :
- 2022
- Publisher :
- Elsevier BV, 2022.
-
Abstract
- Density functional theory (DFT) has become a powerful tool in the investigation of the molecular structure and vibrational spectrum of the compound. Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of the title compound were recorded experimental and theoretical study has been done by quantum computational calculations of DFT using Gaussian software package. The structural, vibrational and electronic properties of the title compound were presented using the B3LYP method with 6-311++G(d,p) basis set. The geometry of the title compound was optimized. The experimental vibrational spectra were compared with the calculated spectra and each wave number was assigned on the basis of potential energy distribution (PED). Molecular electrostatic potential for the title compound was calculated to predict the reactive sites for electrophilic and nucleophilic attack. Energy band gap of 3.62 eV was calculated from HOMO-LUMO energies and the charge transfer within the molecules was confirmed. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been calculated and the title compound exhibits NLO property. The biological activity has been confirmed theoretically for the treatment of lung cancer.
- Subjects :
- 010302 applied physics
Materials science
Hyperpolarizability
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Potential energy
symbols.namesake
Fourier transform
Polarizability
0103 physical sciences
Physics::Atomic and Molecular Clusters
symbols
Molecule
Physical chemistry
Density functional theory
Physics::Chemical Physics
Fourier transform infrared spectroscopy
0210 nano-technology
Basis set
Subjects
Details
- ISSN :
- 22147853
- Volume :
- 50
- Database :
- OpenAIRE
- Journal :
- Materials Today: Proceedings
- Accession number :
- edsair.doi...........365065ca2ee19b0de8003dca449fcff4