Recent Advances in Conformational Analysis and Spectral techniques, Compiled with Quantum Mechanical Calculations for Some Compounds

Currently, quantum mechanical (QM) calculations are essential to support diverse chemical investigations by predicting electronic structures, reaction energies, and spectroscopic properties. Precise analysis of molecular conformations enables a comprehensive understanding of the structural, physicochemical properties of molecular systems. This decade has witnessed significant advancements in computational chemistry and spectroscopic techniques that have revolutionized conformational analysis, providing more accurate structural elucidation. Combination of QM calculations with experimental spectrum data (IR, NMR, UV-Vis, and Raman) has markedly improved the precision of conformational analysis and interpretation of spectral data. This review highlights significant advancements in conformational analysis, spectroscopic techniques, and their synergistic application with QM calculations, particularly density functional theory (DFT). The review presents case studies of chemically and biologically relevant molecules to illustrate the effectiveness of integrating experimental spectra and computational methods for conformational analysis and structural elucidation. This review also highlights the current limitations and proposes suggestions for future methodological improvements.