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Molecular mechanics and molecular shape. III. Surface area and cross-sectional areas of organic molecules (1986)

Meyer, A. Y.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 7 (1986), S. 144-152

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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».

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540070207

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