Gas-Phase Spectra of 1- and 2-Cyanonaphthalene, 50–650 cm⁻¹

A 2026 experimental and computational study by Megan R. Bentley provides spectroscopic data for 1- and 2-cyanonaphthalene. Gas-phase far-infrared vibrational spectra were measured between 50 and 650 cm⁻¹, and pure rotational spectra were recorded from 75 to 220 GHz. The dataset includes results from Fourier-transform infrared and chirped-pulse Fourier-transform spectroscopy, with supporting density functional theory and coupled cluster computations.

Use Cases

• Calibrating theoretical models for polycyclic aromatic hydrocarbons based on experimental vibrational band centers.
• Identifying cyanated naphthalene isomers in astronomical radio observations based on provided rotational constants.
• Studying low-lying vibrational states below 200 cm⁻¹ using the characterized excited-state spectroscopic data.

Strengths

• Includes the first reported gas-phase experimental vibrational band centers for these molecules.
• Provides spectroscopic characterization of low-lying vibrational states with energies lower than 200 cm⁻¹.
• Combines experimental data from two spectroscopic techniques with high-level coupled cluster computations.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale statistical analysis.

Provenance

Source

Megan R. Bentley via figshare

Collection Method

Combined experimental measurement (Fourier-transform infrared and chirped-pulse Fourier-transform spectroscopy) and computational modeling (density functional theory and coupled cluster computations).

Freshness

Last updated 2026-05-18 17:41:40.