Molecular Vibration Explorer: an online database and toolbox for surface-enhanced frequency conversion, infrared and Raman spectroscopy

TL;DR

Molecular Vibration Explorer is an online database and tool providing detailed vibrational spectra and light-vibration coupling data for thiolated molecules, aiding in the screening of molecules for frequency conversion and surface-enhanced spectroscopy applications.

Contribution

It offers a comprehensive, accessible platform with DFT-calculated vibrational data for thousands of molecules, enabling advanced spectroscopic analysis and molecule screening.

Findings

Database includes 2,800 thiolated molecules linked to gold

Provides access to IR, Raman, and SFG spectra and cross sections

Enables screening for molecules with specific vibrational properties

Abstract

We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths of a large collection of thiolated molecules. The `Gold' version of the database gathers the results from density functional theory calculations on 2'800 commercially available thiol compounds linked to a gold atom, with the main motivation to screen the best molecules for THz and mid-infrared to visible upconversion. Additionally, the `Thiol' version of the database contains results for 1'900 unbound thiolated compounds. They both provide access to a comprehensive set of computed spectroscopic parameters for all vibrational modes of all molecules in the database. The user can simultaneously investigate infrared absorption, Raman scattering and vibrational sum- and difference frequency generation cross sections. Molecules can be screened for various parameters in custom frequency ranges, such as large Raman cross-section under specific molecular orientation, or large orientation-averaged sum-frequency generation (SFG) efficiency. The user can select polarization vectors for the electromagnetic fields, set the orientation of the molecule and customize parameters for plotting the corresponding IR, Raman and sum-frequency spectra. We illustrate the capabilities of this tool with selected applications in the field of surface-enhanced spectroscopy.