Open AccessOptimization of the geometry and calculation of the normal vibrations of the dendrimer with amine terminal groups
Author(s) -
V.L. Furer
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/890/1/012084
Subject(s) - dendrimer , chemistry , crystallography , amine gas treating , molecule , dihedral angle , core (optical fiber) , terminal (telecommunication) , stereochemistry , materials science , polymer chemistry , hydrogen bond , organic chemistry , telecommunications , computer science , composite material
The structure of the first generation dendrimer Gi constructed from a hexafunctional cyclotriphosphazene core with six branches -O-C 6 H 4 -CH=N-N(CH 3 )-P(S)< and twelve 4-hydroxyphenethylamine end groups O-C 6 H 4 -(CH 2 ) 2 -NH 2 was studied. Structural optimization and analysis of normal vibrations were performed for the Gi dendrimer. The Gi dendrimer molecule has a convex lens structure with flat -O-C 6 H 4 -CH=N-N(CH 3 )-P(S)< fragments and a slightly nonplanar cyclotriphosphazene core. Full optimization shows that the conformation of terminal 4-hydroxyphenethylamine groups O-C 6 H 4 -(CH 2 ) 2 -NH 2 with dihedral angles C(13)-C(22)-C(23)-N(6) and C(22)-C(23)-N(6)-H(23): 63.7 and 46.8° is predominant. The flat and anisotropic form of the cyclotriphosphazene core determines the ability of dendrimers to pack with each other in the most likely disk-like form. The spatial distribution of electron density for the core and end groups allows estimating the magnitude of electrostatic interactions on the surface of the dendrimer in the guest-host complexes.