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12 results on '"BALABAN, A. T."'

3. Simple correlations for the π-electron energy and other properties of cata-condensed benzenoids

Author

Balaban, Alexandru T., Aziz, Sufia, Manikpuri, Anju Das, and Padmakar V. Khadikar

Subjects
Benzenoids, dualists, topological index, Hückel π-electron, physical properties, regression analysis
Abstract

Texas A&M University at Galveston, Department of Marine Sciences, Galveston 77553, USA E-mail : balabana@tamug.edu Department of Applied Sciences (Mathematics), Institute of Engineering and Technology, DA VV, Khandwa Road, Indore, Madhya Pradesh, India E-mail : sufiaaziz@yahoo.co.in Department of Chemistry, ISLE. IPS Academy, Knowledge city, Rajendranagar, lndore-452 017, Madhya Pradesh, India Laxmi Fumigation & Pest Control, Research Division, 3, Khatipura, lndore-452 007, Madhya Pradesh, India E-mail : pvkhadikar@rediffmail.com Manuscript received 11 November 2010. accepted 16 November 2010 In continuation of previous investigations, it is now shown that for catafusenes the Hückel π-electron energy is correlated excellently with two simple descriptors (small integers), namely the number h of benzenoid rings and the number h of zeros in the code of their dualists, i.e. the number of linearly fused rings. On the other hand, several bulk physical properties of cata-condensed benzenoids (such as the normal boiling point, the chromatographic retention index, the logarithm of the water solubility, the octanol-water partition coefficient) and one molecular property (the heat of formation), may be correlated satisfactorily with h and/or topological indices.

Published
2021
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4. Topological Indices

Author

Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, Simon, Zeno, Berthier, Gaston, editor, Dewar, Michael J. S., editor, Fischer, Hanns, editor, Fukui, Kenichi, editor, Hartmann, Hermann, editor, Jaffé, Hans H., editor, Jortner, Joshua, editor, Kutzelnigg, Werner, editor, Ruedenberg, Klaus, editor, Scrocco, Eolo, editor, Zeil, Werner, editor, Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, and Simon, Zeno

Published
1980
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5. Topological indices for structure-activity correlations

Author

Balaban, Alexandru T., Motoc, Ioan, Bonchev, Danail, Mekenyan, Ovanes, Boschke, Friedrich L., editor, Charton, M., editor, Motoc, I., editor, Dewar, Michael J. S., editor, Dunitz, Jack D., editor, Hafner, Klaus, editor, Heilbronner, Edgar, editor, Itô, Shô, editor, Lehn, Jean-Marie, editor, Niedenzu, Kurt, editor, Raymond, Kenneth N., editor, Rees, Charles W., editor, Schäfer, Klaus, editor, Vögtle, Fritz, editor, Wittig, Georg, editor, Austel, V., Balaban, A. T., Bonchev, D., Fujita, T., Iwamura, H., and Mekenyan, O.

Published
1983
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6. Conclusions

Author

Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, Simon, Zeno, Berthier, Gaston, editor, Dewar, Michael J. S., editor, Fischer, Hanns, editor, Fukui, Kenichi, editor, Hartmann, Hermann, editor, Jaffé, Hans H., editor, Jortner, Joshua, editor, Kutzelnigg, Werner, editor, Ruedenberg, Klaus, editor, Scrocco, Eolo, editor, Zeil, Werner, editor, Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, and Simon, Zeno

Published
1980
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7. Metrices in Biochemistry, The Metric Induced by Minimal Steric Differences

Author

Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, Simon, Zeno, Berthier, Gaston, editor, Dewar, Michael J. S., editor, Fischer, Hanns, editor, Fukui, Kenichi, editor, Hartmann, Hermann, editor, Jaffé, Hans H., editor, Jortner, Joshua, editor, Kutzelnigg, Werner, editor, Ruedenberg, Klaus, editor, Scrocco, Eolo, editor, Zeil, Werner, editor, Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, and Simon, Zeno

Published
1980
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8. Symbolic computation and chemistry

Author

Balaban, Alexandru T., Goos, G., editor, Hartmanis, J., editor, Barstow, D., editor, Brauer, W., editor, Brinch Hansen, P., editor, Gries, D., editor, Luckham, D., editor, Moler, C., editor, Pnueli, A., editor, Seegmüller, G., editor, Stoer, J., editor, Wirth, N., editor, and Buchberger, Bruno, editor

Published
1985
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9. Introduction

Author

Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, Simon, Zeno, Berthier, Gaston, editor, Dewar, Michael J. S., editor, Fischer, Hanns, editor, Fukui, Kenichi, editor, Hartmann, Hermann, editor, Jaffé, Hans H., editor, Jortner, Joshua, editor, Kutzelnigg, Werner, editor, Ruedenberg, Klaus, editor, Scrocco, Eolo, editor, Zeil, Werner, editor, Balaban, Alexandru T., Chiriac, Adrian, Motoc, Ioan, and Simon, Zeno

Published
1980
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10. Study on supramolecular complexing ability vis-à-vis estimation of pK a of substituted sulfonamides: Dominating role of Balaban index (J)

Author

Balaban, Alexandru T., Khadikar, Padmakar V., Supuran, Claudiu T., Thakur, Abhilash, and Thakur, Mamta

Subjects
*SULFONAMIDES, *AMIDES, *ANALYSIS of variance, *PATH analysis (Statistics)
Abstract

Abstract: The supramolecular complexing ability vis-à-vis pK a estimation of a large series of 43 sulfonamides was made using a series of molecular descriptors including topological indices. The set of topological indices chosen also contains Balaban (J) and a variety of Balaban type indices: J, J z, J m, J v, J c, and J p. The results have shown that the most discriminating Balaban index (J) in multi-parametric regression analysis combined with indicator parameters yields excellent models and also establishes the superiority of the J index over other Balaban type indices. The statistics is improved when one of the indicator parameters is replaced by molar volume (MV). The results are discussed critically using a variety of statistics. [Copyright &y& Elsevier]

Published
2005
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11. Mathematical Chemistry: (3,g)-Cages with Girth g, Topological Indices, and Other Graph-Theoretical Problems.

Author

Balaban, Alexandru T.

Subjects
*MATHEMATICS, *CHEMISTRY, *CHEMICALS, *ISOPENTENOIDS, *CELLS, *MATHEMATICAL chemistry
Abstract

This essay contains personal views about mathematical chemistry — mainly with nonnumerical and non-quantumflavor. Similarities between mathematics and chemistry are pointed out, mainly based on the invention aspect of these two sciences, in contrast to discoveries characterizing most natural sciences. The author's involvement with chemical applications of graph theory needed a biographical background. Then five topics are reviewed: (1) enumerations of certain classes of chemical compounds initiated in collaboration with Professors Silviu Teleman and Frank Harary; (2) the (3,g)-cages with g=10 and 11; (3) isoprenoid structures modeled in collaboration with Professor Solomon Marcus by cellular automata and picture grammars; (4) benzenoid polycyclic hydrocarbons described in collaboration with Professor Ioan Tomescu; and (5) topological indices. [ABSTRACT FROM AUTHOR]

Published
2005

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