Abstract
The paper shows that internal rotational motions can be excited in isolated triclosan molecules via low-energy (0-15 eV) resonance electron attachment followed by formation of temporary negative ions. Provided that some energetic and kinetic conditions are satisfied these rotations lead to dissociative decays of the negative ions. The authors show that the detection of so-formed fragment species by means of dissociative electron attachment spectroscopy can provide some information about internal rotations in negative ion states.
Highlights
Electron-driven processes in the triclosan molecule are studied under gas-phase conditions using dissociative electron attachment (DEA) spectroscopy with the support of density functional theory calculations
On the basis of the present and earlier findings, DEA spectroscopy demonstrates to be a suitable technique for studying internal rotations in negative ions, quite differently from the experimental techniques—microwave and Raman spectroscopies—usually employed to study internal rotations in neutral molecules
Complicated biological processes, such as the generation of adenosine triphosphate in mitochondria and protein folding as well as the dynamics and shape of polymeric molecules, are due to rotations of large molecular structures often linked with simple twisting about single chemical bonds [5,6]
Summary
Electron attachment spectroscopy as a tool to study internal rotations in isolated negative ions. Several decay channels of the short-lived (less than 17 μs) molecular anion of triclosan are associated with excitation of internal rotations of the phenyl rings around the C-O bonds This leads to production of a dioxin anion by elimination of a neutral HCl molecule or negatively charged hypochlorous acid and dibenzofuran as the neutral counterpart. DEA study of decabromodiphenyl ether (DBDE) [12] showed that elimination of Br−2 mass-spectrometrically) from the short-lived (not DBDE− anion generates detected a neutral octabromodibenzofuran molecule, i.e., a structure that has no rotational degrees of freedom (see Fig. 1) In both cases, the interruption of rotation is associated with the formation of a diatomic species, neutral H2, or anionic Br−2 due to approaching hydrogen or bromine atoms under rotational motions. On the basis of the present findings, we put forward DEA spectroscopy as a new tool
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