# Density Function Theory Study on the Energy and Circular Dichroism Spectrum for Methylene-Linked Triazole Diads Depending on the Substitution Position and Conformation

## TL;DR

This study uses density functional theory to analyze the energy and circular dichroism of methylene-linked triazole diads based on their substitution and conformation.

## Contribution

The paper introduces a DFT-based investigation of chiral conformation in triazole diads for functional polymer design.

## Key findings

- DFT calculations reveal how substitution position affects the energy of triazole diads.
- Circular dichroism signals correlate with the chiral arrangement of neighboring triazole residues.
- Conformational differences influence the optical properties of triazole-based polymers.

## Abstract

Since the discovery of metal-catalyzed azide–alkyne cycloadditions, 1,2,3-triazoles have been widely used as linkers for various residues. 1,2,3-Triazole is an aromatic five-membered cyclic compound consisting of three nitrogen and two carbon atoms with large dipoles that absorb UV light. In the past decade, we have been working on the synthesis of dense triazole polymers possessing many 1,2,3-triazole residues linked through a carbon atom in their backbone as a new type of functional polymer. Recently, we reported that stereoregular dense triazole uniform oligomers exhibit a circular dichroism signal based on the chiral arrangement of two neighboring 1,2,3-triazole residues. In this study, to investigate the chiral conformation of two neighboring 1,2,3-triazole residues in stereoregular dense triazole uniform oligomers, density functional theory (DFT) calculations were performed using 1,2,3-triazole diads with different substitution positions and conformations as model compounds and compared with our previous results.