The transferability of some molecular properties in all-trans conjugated polyenes

E. Kapuy, P. Szalay, R. Daudel, F. Bogár, F. Bartha, C. Kozmutza

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The ab initio SCF method was applied to the all-trans polyacetylenes C2n + 2 H2n + 4 (n = 0, 2, 4, 6, 8, 10), by using standard STO-3G basis set. The localized molecular orbitals obtained by Boys' procedure were studied and compared. It is shown that, in spite of the "tails", the contributions of the localized molecular orbitais (orbital energy, charge distribution, effective volume etc.) on increasing the length of the molecule converge to definite values, depending upon the position of the corresponding localized orbital in the molecule. It is shown that the difference with respect to the transferability between the aliphatic hydrocarbons and the all-trans conjugated polyenes is only quantitative. In the latter compounds the effects of the fourth neighbours should also be included.

Original languageEnglish
Pages (from-to)351-355
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume226
Issue number3-4
DOIs
Publication statusPublished - Jan 31 1991

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Polyenes
molecular properties
Molecular orbitals
molecular orbitals
Polyacetylenes
aliphatic hydrocarbons
Molecules
polyacetylene
Charge distribution
Hydrocarbons
charge distribution
self consistent fields
molecules
orbitals
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

The transferability of some molecular properties in all-trans conjugated polyenes. / Kapuy, E.; Szalay, P.; Daudel, R.; Bogár, F.; Bartha, F.; Kozmutza, C.

In: Journal of Molecular Structure: THEOCHEM, Vol. 226, No. 3-4, 31.01.1991, p. 351-355.

Research output: Contribution to journalArticle

Kapuy, E. ; Szalay, P. ; Daudel, R. ; Bogár, F. ; Bartha, F. ; Kozmutza, C. / The transferability of some molecular properties in all-trans conjugated polyenes. In: Journal of Molecular Structure: THEOCHEM. 1991 ; Vol. 226, No. 3-4. pp. 351-355.
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