Cover Picture: DFT Study of L‐Cysteine Fragmentation Route using a Novel Protocol (ChemistrySelect 2/2020)

• Published in: ChemistrySelect (Weinheim) Vol. 5; no. 2; p. 438
• Main Authors: Oliveira, Carlos Xavier, Mocellin, Alexandra, Menezes de Souza Lima, Fabio, Jesus Chaves Neto, Antonio Maia, Lima Azevedo, David
• Format: Journal Article
• Language: English
• Published: 16-01-2020
• Subjects: Cysteine; DFT; Fragmentation pathway; QTAIM analysis; Wiberg bond order indices
• ISSN: 2365-6549; 2365-6549
• DOI: 10.1002/slct.201904765

The picture shows five lowest energy conformers of L‐cysteine amino acid (cys01 to cys05, in neutral form and as cations, with cys03 in highlight being the lowest energy conformer). The disposition of each conformer is proportional to the relative energy of each conformer. Based on Density Functional Theory (DFT), analysis of Wiberg bond order indices and Bader's Quantum Theory of Atoms in Molecules (QTAIM) theory, the present results indicate that after a single ionization, there is a weakening of some bonds indicated by narrowing of these bonds in all cations conformer. The most favourable point of fragmentation would produce CH2SH and COOH radicals. These results could support an investigation of extra‐terrestrial life by just analysing fragments of amino acid in the upper atmosphere with advanced spectroscopy technique. More information can be found in the Full Paper by Azevedo et al. (DOI: 10.1002/slct.201903453). The cover artwork composition credits are: Leopoldo V. and David L. Azevedo.