Molecular mechanics and molecular shape. III. Surface area and cross-sectional areas of organic molecules
Copyright © 1986 John Wiley & Sons, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 7(1986), 2 vom: 10. Apr., Seite 144-152 |
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| 1. Verfasser: | |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
1986
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright © 1986 John Wiley & Sons, Inc. A nonanalytical procedure is proposed to calculate the surface area and cross-sectional areas of molecules. Results are reviewed for about 70 species comprising alkanes, acyclic and cyclic, alkyl halides, and alcohols. By regression analysis, relationships are detected between surface areas or segment areas and physical properties. Computed cross-sectional areas are confronted with adsorption values. Four ways are proposed to define quantitatively the intuitive notion of «molecular globularity» |
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| Beschreibung: | Date Revised 20.11.2019 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.540070207 |