Quantum Chemical Analysis of Molecular Properties

Quantum chemical analysis employs computational solutions of the electronic Schrödinger equation to predict, interpret and rationalise the structural, spectroscopic and reactive properties of molecules. By combining wavefunction-based or density functional approaches with fundamental approximations it is now routine to optimise molecular geometries, calculate potential energy surfaces, simulate vibrational and electronic spectra and estimate thermodynamic and kinetic parameters. Modern implementations allow for the inclusion of solvent and environmental effects through implicit or explicit modelling, and for the treatment of excited states by time-dependent methods. These advances have enabled the design of novel functional materials, the elucidation of reaction mechanisms at the molecular level and the development of quantitative structure–property relationships that inform drug discovery, catalysis and materials science. Recent computational studies have pushed the limits of accuracy and system size, while emerging machine-learning strategies promise to accelerate exploration of chemical space.

Research from Nature Portfolio

Recent studies have employed quantum chemical methods to probe conjugated organic materials with nonlinear optical properties. One investigation synthesised and characterised two Schiff base compounds, combining crystallographic and spectroscopic measurements with density functional and time-dependent density functional calculations to determine ground- and excited-state electronic structures. The work revealed how intra-ligand charge transfer modulates absorption and emission spectra, and identified one compound with enhanced dipole moment and first hyperpolarizability, suggesting suitability for nonlinear optical applications. By correlating computed transition wavelengths and polarizability tensors with experimental data, this study exemplifies the integration of quantum chemistry and materials design.

Quantum Chemical Analysis of Molecular Properties publication trend

The graph below shows the total number of articles in quantum chemical analysis of molecular properties across all publications each year (not limited to Nature Index journals).

Technical terms

Quantum chemical analysis: Computational methods that solve approximations to the electronic Schrödinger equation to predict molecular properties.

Density functional theory (DFT): A quantum mechanical modelling method where electron density, rather than wavefunction, determines molecular energy and properties.

Time-dependent DFT (TD-DFT): An extension of DFT to model excited electronic states and simulate UV–Visible absorption spectra.

HOMO and LUMO: The highest occupied and lowest unoccupied molecular orbitals, which control frontier electron transfer and optical transitions.

Basis set: A mathematical set of functions used to represent molecular orbitals in quantum chemical calculations.

Hyperpolarizability: A tensorial measure of a molecule’s response to an applied electric field, central to second-order nonlinear optical effects.

References

1. Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde. Scientific Reports (2021).
2. Investigating the effects of solvent polarity and temperature on the molecular, photophysical, and thermodynamic properties of sinapic acid using DFT and TDDFT. RSC Advances (2024).
3. Synthetic pathway of 2-fluoro-N,N-diphenylbenzamide with opto-electrical properties: NMR, FT-IR, UV-Vis spectroscopic, and DFT computational studies of the first-order nonlinear optical organic single crystal. Green Processing and Synthesis (2022).
4. DFT/TD-DFT computational study of the tetrathiafulvalene-1,3-benzothiazole molecule to highlight its structural, electronic, vibrational and non-linear optical properties. Comptes Rendus Chimie (2020).