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Cover Picture: DFT Study of L‐Cysteine Fragmentation Route using a Novel Protocol (ChemistrySelect 2/2020)
Author(s) -
Oliveira Carlos Xavier,
Mocellin Alexandra,
Menezes de Souza Lima Fabio,
Jesus Chaves Neto Antonio Maia,
Lima Azevedo David
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904765
Subject(s) - conformational isomerism , chemistry , density functional theory , atoms in molecules , fragmentation (computing) , molecule , computational chemistry , radical , spectroscopy , physics , organic chemistry , computer science , quantum mechanics , operating system
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 CH 2 SH 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.