The relative extent of protonation in oxygen and carbon atoms {and the|and also the|as well as the|along with the|plus the} position of protonation in carbons {depend|rely} on {several|a number of|numerous|many|various|quite a few} {factors|elements|aspects|variables|components|things}. We seek to {locate|find} the frontier molecular orbitals involved {in the|within the|inside the} protonation reactions of substituted phenols {using|utilizing|making use of|employing|working with|applying} the FERMO {concept|idea|notion} {through|via|by means of|by way of} the MOLPROJ {software|software program|computer software|application}, to {compare|evaluate|examine} the computational {results|outcomes|final results|benefits} with experimental NMR {data|information} obtained {in the|within the|inside the} literature. We evaluate computationally the stereo-electronic effects that govern reactions of aromatic electrophilic substitution {using|utilizing|making use of|employing|working with|applying} an experimental study as an {example|instance}. The MOLPROJ returned a percentage of {correct|right|appropriate} answers of {approximately|roughly|around|about} 86% {in the|within the|inside the} protonation {sites|websites|web sites|internet sites|web-sites|web pages}. The experimental {results|outcomes|final results|benefits} {on the|around the} protonation {sites|websites|web sites|internet sites|web-sites|web pages} {were|had been|have been} rationalized {in terms of|when it comes to|with regards to} stereoelectronic effects. Buy3,6-Dichloro-1,2,4,5-tetrazine Mc-Val-Cit-PABC-PNP Chemical name PMID:23255394
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