NBO-Analysis of peri-dihydroxy-9,10-anthraquinones and their deprotonated forms

Author: Sereda, Grigoriy A.

Source: Journal of Chemical Research, Volume 2004, Number 11, November 2004 , pp. 775-777(3)

Publisher: Science Reviews 2000 Ltd

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Abstract:

The natural bonding orbitals (NBO) approach is employed to gain a deeper insight into the nature of intramolecular interactions in a series of peri-hydroxyderivatives of 9,10-anthraquinones and their deprotonated forms. The intuitive predictions of relative energies of these species and the strength of hydrogen bonding were confirmed by the NBO analysis, whereas intuitive evaluation of the role of steric effects in the stability of deprotonated hydroxyanthraquinones seemed to be exaggerated.

Keywords: KEYWORDS NATURAL ORBITALS, ACIDITY, COMPUTATIONAL

Document Type: Research article

DOI: http://dx.doi.org/10.3184/0308234043431555

Publication date: 2004-11-01

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The Journal of Chemical Research is a monthly journal which has a broad international authorship and publishes research papers and reviews in all branches of experimental chemistry.
Recent papers have described new synthetic methods, new heterocyclic compounds, new natural products, and the inorganic chemistry of metal complexes. Now in its 34th year, the Journal of Chemical Research was established in 1977 as a joint venture by the British, French and German chemical societies and maintains the high standards set by the founding societies. Each paper is independently peer reviewed and only carefully evaluated contributions are accepted.
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