Evaluation of classical potential functions for hydrogen bonding in 7-azaindole and 1-azacarbazole complexes

S. Mente, S. J.V. Frankland, L. Reynolds, Mark Maroncelli

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The accuracy of classical potential functions for representing the hydrogen bonding between 7-azaindole and 1-azacarbazole and various complexing partners is evaluated by comparison to ab initio calculations and experimental data in dilute solution. The potential functions utilize standard Lennard-Jones parameters along with charges derived from electrostatic potential fits to ab initio wavefunctions of the monomers. For the cases examined such classical potentials reproduce ab initio calculations and available experimental data on 1:1 complexes of 7-AI and 1-AC with various hydrogen-bonding partners to an accuracy of ±3.8 kJ/mol or ±13% without adjustment of parameters.

Original languageEnglish (US)
Pages (from-to)515-522
Number of pages8
JournalChemical Physics Letters
Volume293
Issue number5-6
DOIs
StatePublished - Sep 4 1998

Fingerprint

Hydrogen bonds
evaluation
hydrogen
Wave functions
Electrostatics
Monomers
alternating current
monomers
adjusting
electrostatics
7-azaindole dimer

All Science Journal Classification (ASJC) codes

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

Cite this

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Evaluation of classical potential functions for hydrogen bonding in 7-azaindole and 1-azacarbazole complexes. / Mente, S.; Frankland, S. J.V.; Reynolds, L.; Maroncelli, Mark.

In: Chemical Physics Letters, Vol. 293, No. 5-6, 04.09.1998, p. 515-522.

Research output: Contribution to journalArticle

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T1 - Evaluation of classical potential functions for hydrogen bonding in 7-azaindole and 1-azacarbazole complexes

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