Density functional studies of conformational properties of conjugated systems containing heteroatoms

Berit Mannfors (Corresponding Author), J. Koskinen, Lars-Olof Pietilä, Lisbeth Ahjopalo

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

The application of the Density Functional (DFT) method to conformational properties, which are pertinent to the parametrization of potential energy functions for molecular modelling of conjugated molecules, is investigated. Conformational structures and energy differences, vibrational spectra and electrostatic potential derived atomic charges have been determined for some nitrogen- and oxygen-substituted 1,3-butadienes. The molecules studied were 1,3-butadiene, 1,4-diaza-1,3-butadiene, 2,3-diaza-1,3-butadiene, glyoxal and acrolein. The calculations indicate that the DFT method performs well for most of the properties studied. Some of the torsional barriers are overestimated, and some minima are calculated too shallow by the DFT method.

Original languageEnglish
Pages (from-to)39 - 58
Number of pages20
JournalJournal of Molecular Structure: THEOCHEM
Volume393
Issue number1-3
DOIs
Publication statusPublished - 1997
MoE publication typeA1 Journal article-refereed

Fingerprint

butadiene
Glyoxal
Potential energy functions
Acrolein
Molecules
Molecular modeling
Vibrational spectra
Static Electricity
vibrational spectra
molecules
Electrostatics
Nitrogen
potential energy
electrostatics
Oxygen
nitrogen
1,3-butadiene
oxygen
energy

Cite this

Mannfors, Berit ; Koskinen, J. ; Pietilä, Lars-Olof ; Ahjopalo, Lisbeth. / Density functional studies of conformational properties of conjugated systems containing heteroatoms. In: Journal of Molecular Structure: THEOCHEM. 1997 ; Vol. 393, No. 1-3. pp. 39 - 58.
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Density functional studies of conformational properties of conjugated systems containing heteroatoms. / Mannfors, Berit (Corresponding Author); Koskinen, J.; Pietilä, Lars-Olof; Ahjopalo, Lisbeth.

In: Journal of Molecular Structure: THEOCHEM, Vol. 393, No. 1-3, 1997, p. 39 - 58.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Density functional studies of conformational properties of conjugated systems containing heteroatoms

AU - Mannfors, Berit

AU - Koskinen, J.

AU - Pietilä, Lars-Olof

AU - Ahjopalo, Lisbeth

PY - 1997

Y1 - 1997

N2 - The application of the Density Functional (DFT) method to conformational properties, which are pertinent to the parametrization of potential energy functions for molecular modelling of conjugated molecules, is investigated. Conformational structures and energy differences, vibrational spectra and electrostatic potential derived atomic charges have been determined for some nitrogen- and oxygen-substituted 1,3-butadienes. The molecules studied were 1,3-butadiene, 1,4-diaza-1,3-butadiene, 2,3-diaza-1,3-butadiene, glyoxal and acrolein. The calculations indicate that the DFT method performs well for most of the properties studied. Some of the torsional barriers are overestimated, and some minima are calculated too shallow by the DFT method.

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DO - 10.1016/S0166-1280(96)04979-2

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