Approximate methods of the calculation of effective energies in disordered chains: I. Comparative theoretical study of the energy properties of structural isomers of polypropene

J. Ladik, A. Imamura, Yuriko Aoki, M. B. Ruiz Y Ruiz, P. Otto

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The synthesis of conformational isomers of long oligomers built up from propene units can be controlled. Propene may polymerize to long isotactic, syndiotactic or atactic chains depending on the experimental conditions, especially the catalysts. The total energies of these conformational isomers, having the methyl groups either all on one side, or alternating sides or randomly distributed are different as a result of the different interactions. We have calculated the total energies and effective energies per propene unit of polypropene in different conformations with the help of the elongation method and the direct cluster approach, respectively. These results are compared with each other and in addition with ab initio Hartree-Fock crystal orbital calculations on infinite periodic polypropene chains.

Original languageEnglish
Pages (from-to)49-55
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume491
Issue number1-3
DOIs
Publication statusPublished - Nov 19 1999
Externally publishedYes

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Isomers
Theoretical Models
isomers
Orbital calculations
oligomers
Oligomers
elongation
Conformations
energy
Elongation
catalysts
orbitals
Crystals
Catalysts
synthesis
crystals
propylene
interactions

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "The synthesis of conformational isomers of long oligomers built up from propene units can be controlled. Propene may polymerize to long isotactic, syndiotactic or atactic chains depending on the experimental conditions, especially the catalysts. The total energies of these conformational isomers, having the methyl groups either all on one side, or alternating sides or randomly distributed are different as a result of the different interactions. We have calculated the total energies and effective energies per propene unit of polypropene in different conformations with the help of the elongation method and the direct cluster approach, respectively. These results are compared with each other and in addition with ab initio Hartree-Fock crystal orbital calculations on infinite periodic polypropene chains.",
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T1 - Approximate methods of the calculation of effective energies in disordered chains

T2 - I. Comparative theoretical study of the energy properties of structural isomers of polypropene

AU - Ladik, J.

AU - Imamura, A.

AU - Aoki, Yuriko

AU - Ruiz Y Ruiz, M. B.

AU - Otto, P.

PY - 1999/11/19

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AB - The synthesis of conformational isomers of long oligomers built up from propene units can be controlled. Propene may polymerize to long isotactic, syndiotactic or atactic chains depending on the experimental conditions, especially the catalysts. The total energies of these conformational isomers, having the methyl groups either all on one side, or alternating sides or randomly distributed are different as a result of the different interactions. We have calculated the total energies and effective energies per propene unit of polypropene in different conformations with the help of the elongation method and the direct cluster approach, respectively. These results are compared with each other and in addition with ab initio Hartree-Fock crystal orbital calculations on infinite periodic polypropene chains.

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