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https://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 |
| Scientific areas: | Ciências exactas e naturais::Química Natural sciences::Chemical sciences |
| URI: | https://hdl.handle.net/10216/97405 |
| Source: | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Document Type: | Artigo em Livro de Atas de Conferência Internacional |
| Rights: | restrictedAccess |
| Appears in Collections: | FCUP - Artigo em Livro de Atas de Conferência Internacional |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 48212.pdf Restricted Access | 966 kB | Adobe PDF | Request a copy from the Author(s) |
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