DFT calculation of molecular structure and vibrational spectra of the phosphorus-containing generation dendrimer with terminal aldehyde groups

Raman spectroscopy studies of phosphorus dendrimers with phenoxy and deuterophenoxy terminal groups

“…But we can use the geometric parameters of related molecules identified by X-ray [21,22]. We have received a satisfactory agreement between the theoretical and experimental structures (see Supplementary information S1).…”

IR spectroscopy and DFT study of phosphorus-containing G2 generation dendrimer

“…No scaling procedure of frequencies or force constant was applied. Recently we checked the selected functional and basis set by calculation of geometry and IR spectra of dendrimers [19,20].…”

Self-assembly of nanoparticles from cyclotriphosphazenes grafted with hexa-[p-(carbonyl tryptophan ethyl ester) phenoxy)] group

“…According to the results of structure characterisation and the relative cyclotriphosphazene derivative conformations defined by X-ray diffraction methods in the crystalline state, 29,30 the molecular model of HEPCP was simulated as shown in Fig. 15.…”