Work

Extension of the Lego-brick approach to protonated molecules

Year: 2025

Type: article

Abstract: We take the opportunity to extend the applicability of the Lego-brick approach (that is, templating molecular systems from small fragments), by applying it to characterize structural properties of protonated molecules. We additionally present a new variant for it (LETSGO): instead of employing semi-experimental equilibrium geometries of fragments in the templating procedure, experimentally available structures are used. By comparison with experiment (rotational constants), we evaluate the performance of Lego-brick and LETSGO models on a significant range of systems. Our results appear to be a promising extension to techniques for generating equilibrium structures of protonated molecules. • The Lego-brick approach has been applied to protonated species. • LETSGO: a new variant of the Lego-brick approach has been introduced and tested. • Lego-brick / LETSGO reproduce rotational constants with an accuracy of 0.1% / 0.3%.

Source: Chemical Physics Letters

DOI: 10.1016/j.cplett.2025.141978

Authors: Terri E. Field-Theodore, Silvia Alessandrini, Mattia Melosso, Cristina Puzzarini

Institutions: Scuola Superiore Meridionale, University of Bologna

Language: English

Topic: Molecular Spectroscopy and Structure

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,270