The influence of methyl groups on the torsion angle and on the energetics of 1-phenylpyrrole derivatives: a thermodynamic and computational study

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 5–6) and the discipline

“…Santos and Ribeiro da Silva [167] reported good agreement between results obtained by experimental and computational (MP2) methods for standard molar enthalpies of formation 1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole (107.2 ± 2.7 kJ mol -1 ) and 2,5-dimethyl-1-phenyl-3-pyrrolecarboxaldehyde (25.9 ± 3.2 kJ mol -1 ) in the gaseous phase. In addition, the enthalpies of formation of 1-(3,5-dichlorophenyl)pyrrole, 1-(3,5-dichlorophenyl)-2-methylpyrrole, 1-phenyl-3-pyrrolecarboxaldehyde, and 2-methyl-1-phenyl-3-pyrrolecarboxaldehyde were also calculated.…”

Energetics and molecular structure of alkyl 1-methylpyrrolecarboxylates (alkyl=methyl or ethyl)

“…Experimental and computational thermodynamic studies of pyrrole derivatives, with different substituent groups [1][2][3][4][5][6][7][8][9][10][11][12][13], have been developed in our Research Group during the last few years, with the main goal to correlate the effects of the corresponding molecular structures on the energetic characteristics of the compounds. Pyrrole moiety is the structural core of the naturallyoccurring porphyrins, the tetrapyrrolic ''pigments of life'', which include the hemoglobin, porphyrins, corrins, vitamin B 12 , the bile pigments and chlorophyll, playing an important role in respiration and photosynthesis processes [14][15][16][17][18].…”