Photochromism in p-methylbenzoylthioacetone and related β-thioxoketones

Photochromism and polarization spectroscopy of p-methyl(thiobenzoyl)acetone

“…It thus appears that both the relative stabilities of various possible forms and the mechanism of photochromic transformation in different b-thioxoketones follow the same patterns. This is corroborated by our recent results for yet another member of the series, p-methylbenzoyl-thioacetone [41].…”

Molecular and vibrational structure of thiosulfonate S-esters

“…The molecular equilibrium configurations were determined by B3LYP/cc-pVTZ geometry optimization in the gas phase and vibrational frequencies were computed within the harmonic approximation. In previous investigations, we have found that this level of theory leads to good agreement with the molecular and vibrational structure for a variety of organic compounds [17][18][19][20][21]. variation of the two rotation angles from 0°to 360°in steps of 30°, yielding a grid of 13 Â 13 = 169 points.…”

Molecular and vibrational structure of the extracellular bacterial signal compound N-butyryl-homoserine lactone (C4-HSL)

“…and the cc-pVTZ [10] basis set. In previous investigations, we have found that this level of theory leads to good agreement with the molecular and vibrational structure for a variety of organic compounds [11][12][13][14][15]. A series of preliminary B3LYP/6-31G* [6] calculations revealed the presence of two stable conformations with respect to rotation around the N-C bond linking the butyryl and the lactone moieties of C4-HSL, corresponding to endo-and exo-conformations, as shown in Fig.…”