Please use this identifier to cite or link to this item: http://hdl.handle.net/10216/97405
Author(s): Vera L S Freitas
Maria D M C R Ribeiro da Silva
Jose R B Gomes
Title: A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes
Issue Date: 2010
Abstract: The standard molar enthalpies of formation, at T = 298.15 K, of all possible single methylated derivatives of benzothiophene and dibenzothiophene were calculated by means of the G3(MP2)//B3LYP approach employing several different working reactions (homodesmotic and atomization). The most stable compounds are the 7-methylbenzothiophene and 4-methyldibenzothiophene while the least stable are the 5-methylbenzothiophene and 1-methyldibenzothiophene compounds. Calculated enthalpic increments for the reactions of methylation are in the range -29.5 and - 39.1 kJ mol(-1).
Subject: Química
Chemical sciences
URI: http://hdl.handle.net/10216/97405
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

Files in This Item:
File Description SizeFormat 
48212.pdf966 kBAdobe PDF    Request a copy


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.