Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host-Guest Interactions.

ABSTRACT: Layered framework materials, a rapidly advancing class of porous materials, are composed of molecular components stitched together via covalent bonds and are usually synthesized through wet-chemical methods. Computational infrared (IR) and Raman spectra are among the most important characterization tools for this material class. Besides the a priori known spectra of the molecular building blocks and the solvent, they allow for in situ monitoring of the framework formation during synthesis. Therefore, they need to capture the additional peaks from host-guest interactions and the bands from emerging bonds between the molecular building blocks, verifying the successful synthesis of the desired material. In this work, we propose a robust computational framework based on ab ini

SUBMITTER: Bas EE 

PROVIDER: S-EPMC11562374 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature