Cyclic versus straight chain oligofuran as sensor: A detailed DFT study

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Sensing

Background:

• Oligofurans are promising materials for gas sensing applications.
• Understanding the structure-property relationship is crucial for designing effective sensors.

Purpose of the Study:

• To investigate the sensitivity and selectivity of cyclic oligofurans (5/6/7CF) against gaseous analytes.
• To compare their performance with straight-chain analogues (5/6/7SF).
• To provide insights for rational design of new oligofuran-based sensors.

Main Methods:

• Density Functional Theory (DFT) calculations at the B3LYP-D3/6-31++G (d, p) level.
• Analysis of thermodynamic parameters (binding energy, SAPT0, NCI).
• Evaluation of electronic properties (HOMO-LUMO gap, charge transfer, DOS) and UV-Vis spectroscopy.

Main Results:

• Cyclic oligofurans exhibit higher binding energies and thus superior sensitivity compared to straight-chain analogues.
• Cyclization significantly enhances both sensitivity and selectivity.
• SO2 and SO3 complexation induced remarkable changes in electronic properties.
• Molecular dynamics confirmed the stability of cyclic structures and their SO3 complexes.

Conclusions:

• Cyclic oligofuran geometry enhances sensitivity and selectivity for gas detection.
• This work provides a foundation for developing advanced cyclic oligofuran-based conducting polymer sensors.
• The findings support the rational design of novel cyclic structures for targeted analyte sensing.