Use of a modified romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its (γL)n or (C7)n conformation

Christoph Maria Liegener, Gabor Endredi, Michael A. McAllister, I. Csizmadia, Janos Ladik, A. Perczel

Research output: Contribution to journalArticle

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Abstract

Computed torsional angles, HOMO/LUMO energies, total energy per unit, polymerization energy, dipole moment, and selected net charges are reported for the For-(Ala)4-NH2 tetrapeptide in its (γL)4 or (C7equ)4 conformation. These molecular properties are compared with those of shorter members of the oligomer series, and an extrapolation of the computed numerical values for infinite backbone length was attempted using a modified Romberg algorithm.

Original languageEnglish
Pages (from-to)8275-8277
Number of pages3
JournalJournal of the American Chemical Society
Volume115
Issue number18
Publication statusPublished - Sep 8 1993

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Diamide
Dipole moment
Oligomers
Extrapolation
Polymerization
Conformations
Polymers
polyalanine

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Use of a modified romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its (γL)n or (C7)n conformation. / Liegener, Christoph Maria; Endredi, Gabor; McAllister, Michael A.; Csizmadia, I.; Ladik, Janos; Perczel, A.

In: Journal of the American Chemical Society, Vol. 115, No. 18, 08.09.1993, p. 8275-8277.

Research output: Contribution to journalArticle

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