Structural aspects of donor-acceptor interactions

Viktória Horváth, Attila Kovács, I. Hargittai

Research output: Contribution to journalArticle

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Abstract

Quantum chemical calculations at the MP2(FC)/6-311+G(2df, p) level have been performed for the donor- acceptor complexes BH3NH3, BCl3NH3, AlH3NH3, AlCl3NH3, and GaCl3NH3. Variations of the potential energy, total charge transfer, and geometrical parameters have been investigated along the dAN (A = B, Al, Ga) donor-acceptor distance from a compressed (1.5 Å) arrangement up to dissociation. Among the wellknown geometrical consequences of complex formation (lengthening of the A-L and N-H bonds, increase of the L-A-N and H-N-A bond angles), those in the AL3 acceptors are well pronounced whereas those in NH3 are rather small. The geometrical effects show a gradual decrease with increasing dAN, but most of them can still be recognized at considerable elongation (by 2 Å) from the equilibrium donor-acceptor distance. Among the investigated properties, the potential energy and the L-A-N angle are the most sensitive indicators of the interaction.

Original languageEnglish
Pages (from-to)1197-1202
Number of pages6
JournalJournal of Physical Chemistry A
Volume107
Issue number8
DOIs
Publication statusPublished - Feb 27 2003

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Potential energy
potential energy
elongation
Charge transfer
Elongation
charge transfer
interactions
dissociation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Structural aspects of donor-acceptor interactions. / Horváth, Viktória; Kovács, Attila; Hargittai, I.

In: Journal of Physical Chemistry A, Vol. 107, No. 8, 27.02.2003, p. 1197-1202.

Research output: Contribution to journalArticle

Horváth, Viktória ; Kovács, Attila ; Hargittai, I. / Structural aspects of donor-acceptor interactions. In: Journal of Physical Chemistry A. 2003 ; Vol. 107, No. 8. pp. 1197-1202.
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