Molecular Characterization and Quantum Chemical Analysis
Summary
Molecular characterisation and quantum chemical analysis encompass a suite of experimental and computational techniques aimed at elucidating the structural, electronic and reactive properties of chemical species. Experimental approaches such as infrared and nuclear magnetic resonance spectroscopy, X-ray crystallography and mass spectrometry provide direct insight into bond lengths, conformations and functional group interactions. Complementary computational strategies, most notably density functional theory, enable prediction of molecular geometries, vibrational frequencies, thermodynamic parameters and electronic distributions. By examining frontier molecular orbitals, electrostatic potential surfaces and density of states, researchers gain a detailed understanding of chemical reactivity, stability and intermolecular interactions. Together, these methods underpin the rational design of pharmaceuticals, materials and catalysts, bridging fundamental theory with practical applications ranging from drug discovery to energy conversion.
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Molecular Characterization and Quantum Chemical Analysis publication trend
The graph below shows the total number of articles in molecular characterization and quantum chemical analysis across all publications each year (not limited to Nature Index journals).
Technical terms
Density functional theory (DFT): A quantum mechanical method that computes electron density to predict molecular structures, energies and properties.
Basis set: A predefined collection of mathematical functions used to describe the wavefunction of electrons in quantum chemical calculations.
Frontier molecular orbitals (HOMO and LUMO): The highest occupied and lowest unoccupied orbitals that govern a molecule’s ability to donate or accept electrons.
Molecular electrostatic potential (MEP): A three-dimensional map of charge distribution, indicating regions of electrophilic and nucleophilic reactivity.
Density of states (DOS): A representation of the number of electronic states at each energy level within a molecule or material.
Molecular docking: A computational technique that predicts the preferred orientation and binding affinity of a small molecule when interacting with a target protein or receptor.
References
- DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease. Journal of Umm Al-Qura University for Applied Sciences (2024).
- Synthesis of Novel Tritopic Hydrazone Ligands: Spectroscopy, Biological Activity, DFT, and Molecular Docking Studies. Molecules (2022).
- Specific Features of Intramolecular Proton Transfer Reaction in Schiff Bases. International Journal of Molecular Sciences (2003).
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