Synthesis, structure and quantum chemical calculations on p-trifluoromethylphenyl thioacid amide

4-Bromothiobenzamide

“…For the synthesis of thioamides, see: Kaboudin et al (2006); Cava et al (1985). For related crystal structures, see: Khan et al (2009); Jian et al (2006); Manaka & Sato (2005).…”

4-Chlorobenzothioamide

“…For the synthesis of thioamides, see: Bauer & Kuhlein (1985); Cava & Levinson (1985); Manaka & Sato (2005). For a comparable structure, see: Jian et al (2006). Symmetry codes: (i) x; Ày þ 1 2 ; z þ 1 2 ; (ii) Àx; Ày; Àz þ 1.…”

Spectroscopic and quantum chemical electronic structure investigations of 2-(trifluoromethyl)aniline and 3-(trifluoromethyl)aniline

“…Electronic correlation to the calculations is necessary to get more reliable results on the structural parameters, physio-chemical properties and vibrational properties [8,9]. The DFT calculations with the hybrid exchange-correlation functional B3LYP and B3PW91 have been proved to be very effective [10][11][12][13] for vibrational studies of fluorinated compounds [14], and show better agreement with the experimental values of structural characteristics.…”