Structure-Property Correlations in Disubstituted 1,2,3-Triazoles: DFT Insights and Photophysical Analysis.

Area of Science:

• Photophysical Chemistry
• Supramolecular Chemistry
• Organic Electronics

Background:

• Disubstituted 1,2,3-triazoles possess inherent structural rigidity and modifiable electronic features.
• These characteristics make them adaptable frameworks for diverse applications, including sensors, drug design, and organic electronics.

Purpose of the Study:

• To integrate experimental and computational analysis of 1,4- and 1,5-disubstituted 1,2,3-triazole derivatives.
• To elucidate electronic architecture, photophysical characteristics, and structure-property correlations.
• To investigate the influence of hydroxyaromatic frameworks and pH on triazole photophysics.

Main Methods:

• UV-vis and fluorescence spectroscopy to study solvatochromic and pH-dependent behavior.
• Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations for molecular orbital analysis.
• Natural Bond Orbital (NBO) analysis to determine charge-transfer nature and electron distribution.

Main Results:

• Systematic spectroscopic investigations revealed differential absorption and emission responses across pH ranges.
• Computational analysis corroborated experimental findings, highlighting charge-transfer characteristics.
• Solvatochromic behavior in medium-polarity solvents and pH-dependent modulation were observed.

Conclusions:

• The photophysical behavior of 1,2,3-triazoles is sensitive to protonation/deprotonation pathways and electronic interactions.
• Experimental and computational data consistently support the charge-transfer nature of these triazole derivatives.
• The study reinforces the reliability of integrated experimental and computational approaches for understanding triazole photophysics.