Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

TL;DR

This study systematically investigates the vibrational and resonance properties of dinaphthylpolyynes using experimental spectroscopy and DFT calculations, providing insights into their structural identification and stability.

Contribution

It introduces combined MWRR and FT-IR spectroscopy as effective tools for characterizing end-capped sp carbon chains, extending understanding to various organic terminations.

Findings

MWRR and FT-IR effectively identify chain lengths and terminations

DFT extends findings to other organic capping groups

Combined methods offer comprehensive characterization

Abstract

We perform a systematic investigation of the resonance and vibrational properties of naphthyl-terminated sp carbon chains (dinaphthylpolyynes) by combined multi-wavelength resonant Raman (MWRR) spectroscopy, ultraviolet-visible spectroscopy, and Fourier-transform infrared (FT-IR) spectroscopy, plus ab initio density functional theory (DFT) calculations. We show that the MWWR and FT-IR spectroscopies are particularly suited to identify chains of different lengths and different terminations, respectively. By DFT calculations, we further extend those findings to sp carbon chains end-capped by other organic structures. The present analysis shows that combined MWRR and FT-IR provide a powerful tool to draw a complete picture of chemically stabilized sp carbon chains.