The vibrational spectra of the elementoorganic starburst dendrimers

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

“…The synthesis and main characteristics of the studied phosphorus-containing dendrimer were described earlier [8][9][10][11]. The molecular structure of the dendrimer is the following: the trifunctional core S@PA(AOA) 3 , the bifunctional repeating unit AOAC 6 H 4 ACH@NAN(CH 3 ) AP(S) and the terminal groups are the 4-oxybenzaldehyde fragments -O-C 6 H 4 -CHO (Fig.…”

“…We recently reported the preparation and IR and Raman spectra of phosphorus-containing dendrimers built up to the 12th generation with terminal aldehyde and P-Cl groups [9][10][11][12]. The 12 generations of the one series were used to study the connection between the peculiarities of the structure of this type of compounds and its vibrational spectra.…”

“…During full optimization we were able to find local minimum conformers of the G 0 1 molecule and its IR spectra using DFT techniques. The values of calculated geometric parameters were compared with precise molecular structure derived by the X-ray analysis [11]. Thus the main aim of this work was to obtain the characteristic spectral features of structural parts of dendrimer: a core, a repeated unit and terminal aldehyde groups based on ab initio quantum chemical analysis.…”

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

“…We recently reported the preparation and IR and Raman spectra of phosphorus-containing dendrimers built up to the 12th generation with terminal aldehyde and P-Cl groups [11,12]. The 12 generations of the one series were used to study the connection between the peculiarities of the structure of this type of compounds and its vibrational spectra.…”

“…The 12 generations of the one series were used to study the connection between the peculiarities of the structure of this type of compounds and its vibrational spectra. IR and Raman spectra of phosphorus-containing dendrimers were interpreted by normal mode calculation [11,12].…”