Investigation of the Molecular Geometry of Donor-Acceptor Complexes by the NDDO Method

Árpád I. Kiss, I. Lukovits, I. Hargittai

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1 Citation (Scopus)

Abstract

The molecular geometries of simple electron donor-acceptor complexes have been obtained from NDDO semi-empirical calculations. The results are in agreement with earlier observations based on experimental evidence conceming the characteristic geometrical variations in the donor and acceptor parts upon the complexation as compared with the free uncomplexed molecules. While the direction of the geometrical changes can be unambiguously predicted for the acceptor, these changes cannot be predicted for the donor as they are the results of opposing effects. It is generally observed that an increase in the bond angles is accompanied by bond shortening and vice versa. In order to interpret the results, calculated quantities from the energy partitioning have been attributed to electron pair repulsions and non-bonded atom-atom repulsions in a qualitative model.

Original languageEnglish
Pages (from-to)283-285
Number of pages3
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume36
Issue number3
DOIs
Publication statusPublished - Mar 1 1981

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Atoms
Geometry
Electrons
geometry
Complexation
Electron
atoms
electrons
Molecules
Partitioning
Angle
molecules
Energy
energy
Model
Direction compound
Evidence
Observation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Mathematical Physics
  • Physics and Astronomy(all)

Cite this

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abstract = "The molecular geometries of simple electron donor-acceptor complexes have been obtained from NDDO semi-empirical calculations. The results are in agreement with earlier observations based on experimental evidence conceming the characteristic geometrical variations in the donor and acceptor parts upon the complexation as compared with the free uncomplexed molecules. While the direction of the geometrical changes can be unambiguously predicted for the acceptor, these changes cannot be predicted for the donor as they are the results of opposing effects. It is generally observed that an increase in the bond angles is accompanied by bond shortening and vice versa. In order to interpret the results, calculated quantities from the energy partitioning have been attributed to electron pair repulsions and non-bonded atom-atom repulsions in a qualitative model.",
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AU - Kiss, Árpád I.

AU - Lukovits, I.

AU - Hargittai, I.

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N2 - The molecular geometries of simple electron donor-acceptor complexes have been obtained from NDDO semi-empirical calculations. The results are in agreement with earlier observations based on experimental evidence conceming the characteristic geometrical variations in the donor and acceptor parts upon the complexation as compared with the free uncomplexed molecules. While the direction of the geometrical changes can be unambiguously predicted for the acceptor, these changes cannot be predicted for the donor as they are the results of opposing effects. It is generally observed that an increase in the bond angles is accompanied by bond shortening and vice versa. In order to interpret the results, calculated quantities from the energy partitioning have been attributed to electron pair repulsions and non-bonded atom-atom repulsions in a qualitative model.

AB - The molecular geometries of simple electron donor-acceptor complexes have been obtained from NDDO semi-empirical calculations. The results are in agreement with earlier observations based on experimental evidence conceming the characteristic geometrical variations in the donor and acceptor parts upon the complexation as compared with the free uncomplexed molecules. While the direction of the geometrical changes can be unambiguously predicted for the acceptor, these changes cannot be predicted for the donor as they are the results of opposing effects. It is generally observed that an increase in the bond angles is accompanied by bond shortening and vice versa. In order to interpret the results, calculated quantities from the energy partitioning have been attributed to electron pair repulsions and non-bonded atom-atom repulsions in a qualitative model.

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