Spectroscopic and theoretical studies of N-trichlorophosphazotrifluoroacetyl, CF3C(O)NPCl3 and N-trichlorophosphazotrichloroacetyl, CCl3C(O)NPCl3

Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

“…The most stabilizing interaction in molecules containing the N-C]O moiety is the delocalization from the lone pair of the nitrogen atom toward the pi antibonding orbital of the carbonyl group (LP N / p*C]O) that contributes largely to the resonance effect, 19,20,[31][32][33][34] and it was also observed in hexahydroquinazolines. From the point of view of the delocalization, it is reasonable to think that this moiety will remain bonded aer the thermic rupture independently of the tautomer considered.…”

Synthesis, spectroscopic characterization and theoretical calculations of ClF2CC(O)NPCl3 ([chloro(difluor)acetyl]phosphorimidic trichloride)

“…Commercial samples of ClF 2 CC(O)NH 2 (Fluka, 98%) and phosphorus pentachloride in equimolar amounts were placed in a reaction flask and allowed to react at reflux at 80 °C in CCl 4 for 2 h. The reaction was carried out under nitrogen atmosphere. Special care has been taken to prevent the reaction with air moisture [1]. The solvent was completely evaporated in vacuum and the remaining liquid distilled under nitrogen atmosphere.…”

“…The structural and vibrational analysis of compounds with phosphorus-nitrogen backbones has been our topic of interest for the last years [1][2][3][4]. The ascertainment of the molecular spatial arrangement is very important, for boosting the development of materials with useful characteristics as in polymer, pharmaceutics and industrial chemistry.…”

“…In particular, species containing the N@PCl 3 entity play a significant role in macromolecular substitution reactions producing organic and inorganic polymers with useful properties [7]. CF 3 C(O)N@PCl 3 [1] and CCl 3 C(O)N@PCl 3 [1] were also used as reactants in the synthesis of N-carbacylamidophosphate compounds, CCl 3 C(O)NHP(O)Cl 2 [2] and CF 3 C(O)NHP(O)Cl 2 [2,8], which possess interesting properties as O,O 0 -donor ligands for metal ions [9][10][11][12].…”

Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds

“…This interaction with a carbonyl group, is the most important donor-acceptor electronic property in XC(O)O-and XC(O)S-groups. Compounds such as acetamide, methyl formate, carbonylsulfenylacetate, dimethyl carbonate and their derivatives, have been evaluated in the literature [16][17][18][19][20][21][22] and it was concluded that the mesomeric interaction plays an important role in the planar structure around the Csp 2 atom [16][17][18][19]22].…”