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Refractory Character of 4,6‐Dialkyldibenzothiophenes: Structural and Electronic Instabilities Reign Deep Hydrodesulfurization
Author(s) -
Valencia Diego,
GarcíaCruz Isidoro,
Uc Víctor Hugo,
RamírezVerduzco Luis Felipe,
Aburto Jorge
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201801470
Subject(s) - isopropyl , reign , alkyl , derivative (finance) , character (mathematics) , molecule , refractory (planetary science) , chemistry , aromaticity , stereochemistry , computational chemistry , organic chemistry , materials science , composite material , geometry , mathematics , politics , political science , financial economics , law , economics
We studied the most commonly S‐containing compounds present in crude oils, the so‐called 4,6‐dialkyldibenzothiophenes. The alkyl derivatives in this study were methyl, ethyl and isopropyl. Computationally rotating the alkyl substituents, we found differences in their stability. The most stable compound (isopropyl) was transformed into the most instable by changes in its structure. Aromaticity revealed the changes taking place upon structural modifications. The most refractory compound (isopropyl derivative) reduced much more its aromatic character than the methyl derivative. The interaction of these molecules with MoS 2 confirmed their instable character upon adsorption. The stability of the refractory molecules and their destabilization prior to be transformed shed light into the key step that reign deep HDS.