Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

• DOI: 10.1021/acs.jpclett.0c02959
• Publication Date: 2020-11-18T23:23:21Z
• Authors: Shashank Pathak; Razib Obaid; Surjendu Bhattach...; Johannes Bürger; Xiang Li; Jan Tross; Travis Severt; Brandin Davis; René C. Bilodeau; Carlos A. Traller...; Artem Rudenko; Nora Berrah; Daniel Rolles
• Keywords: Ethylene Dibromide; 0301 basic medicine; 03 medical and health sciences; Spectrum Analysis; Molecular Conformation; Stereoisomerism; Photochemical Processes; Density Functional Theory

Conformational isomerism plays a crucial role in defining the physical and chemical properties and biological activity of molecules ranging from simple organic compounds to complex biopolymers. However, it is often a significant challenge to differentiate and separate these isomers experimentally as they can easily interconvert due to their low rotational energy barrier. Here, we use the momentum correlation of fragment ions produced after inner-shell photoionization to distinguish conformational isomers of 1,2-dibromoethane (C2H4Br2). We demonstrate that the three-body breakup channel, C2H4+ + Br+ + Br+, contains signatures of both sequential and concerted breakup, which are decoupled to distinguish the geometries of two conformational isomers and to quantify their relative abundance. The sensitivity of our method to quantify these yields is established by measuring the relative abundance change with sample temperature, which agrees well with calculations. Our study paves the way for using Coulomb explosion imaging to track subtle molecular structural changes.