Poly(methylene amine): A polymer with the maximum possible number of amino groups on a polymer backbone

Angewandte Chemie - International Edition

Volumn 42, Issue 38, 2003, Pages 4687-4690

  Klapper, Markus ^a   Hamciuc, Corneliu ^a   Dyllick Brenzinger, Rainer ^b   Müllen, Klaus ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b BASF SE   (Germany)

Author keywords

Polyamines; Polyelectrolyte effect; Polymerization; Protonation

Indexed keywords

AMINES; CARBON;

AMINO-FUNCTIONALIZED POLYMERS;

ORGANIC POLYMERS;

AMINE; FUNCTIONAL GROUP; POLY(METHYLENE AMINE); POLYAMINE; POLYELECTROLYTE; POLYMER; UNCLASSIFIED DRUG;

ARTICLE; COMPLEX FORMATION; POLYMERIZATION; PROTON NUCLEAR MAGNETIC RESONANCE; PROTON TRANSPORT; VISCOSITY;

EID: 0142087732     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200351500     Document Type: Article

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22. A. Schäfer, BASF AG personal communication. Quantum mechanical calculations for 1,2,3,4,5,6-hexaamino-n-hexane using the density functional theory (DFT) were performed. Molecular structures were optimized by applying the functional B-P86 (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and a split valence basis (A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571) with polarization functions on C and N atoms. The calculations were performed with the software program TURBOMOLE (M. von Arnim, R. Ahlrichs, J. Comput. Chem. 1998, 19, 1746) using an RI-J approximation. (K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652). It could be shown that definite conformations with typical hydrogen-bonding patterns are favored.
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