A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes

• Type: Article in International Conference Proceedings Book
• Date: 2010

Authors

Vera L S Freitas (Author) Other; Maria D M C R Ribeiro da Silva (Author) FCUP; Jose R B Gomes (Author) Other

Conference proceedings International

Title: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Pages: 20-25

9th National Meeting of Physical Chemistry

Aveiro, PORTUGAL, JUN 15-16, 2009

Indexing

ISI Web of Knowledge - 16 Citations

Scopus - 14 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-003-7CN

DOI: 10.1016/j.theochem.2009.09.030

Abstract (EN): 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).

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6