AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
Rezumat articol ediţie STUDIA UNIVERSITATIS BABEŞ-BOLYAI
În partea de jos este prezentat rezumatul articolului selectat. Pentru revenire la cuprinsul ediţiei din care face parte acest articol, se accesează linkul din titlu. Pentru vizualizarea tuturor articolelor din arhivă la care este autor/coautor unul din autorii de mai jos, se accesează linkul din numele autorului.
Autori: LORENTZ JÄNTSCHI, SORANA D. BOLBOACĂ.
The hypothesis of the study was that linear chained polymers have a natural chance to stabilize as a helix. Ten linear chained polymers, poly(ethylene glycol), polyethyleneimine, poly(lactic acid), poly(N-vinyl-pyrrolidone), poly(trans-1-butenylene), poly(1-chloro-trans-1-butenylene), poly(1-methyl-trans-1-butenylene), poly(1,4,4-trifluoro-trans-1-butenylene), polyacrylonitrile, polychlorotrifluoroethylene, were investigated. The structure of polymers was drawn and then optimized at Hartree-Fock, 6-31G* level of theory. The helix parameter was extracted from the optimized geometries using a home-made program. Seven out of ten polymers are likely to have a helical structure; the polymers with oxygen shown the highest residual error. The helix coefficient and rotation step per monomer were also calculated. The top three polymers according to rotation step per monomer behaved same as the one according to the helix coefficient. The top three non-increasing order was: polychlorotrifluoroethylene-Cl, polyacrylonitrile-N, and poly(lactic acid)-C-methyl. The smallest rotation step per monomer was associated with the smallest value of the helix coefficient (this being linearly related to rotation step per monomer). The highest helix radius was identified for poly(1-chloro-trans-1-butenylene), followed by poly(1-methyl-trans-1-butenylene) and poly(1,4,4-trifluoro-trans-1-butenylene).
Keywords: linear chained polymer, helix radius, computational study
Published Online: 2016-12
