Graph-theoretical analysis of structure--property and structure--activity correlations
An exposition of a potentially useful graph-theoretical method for comparing structures is given. The concept of rigorous comparison of sequences, introduced into mathematics by Muirhead and generalized by Karamata, is applied to contributing terms in bond-additive schemes. Such an approach illuminates the origin for occasional deviations in the trends for structure--property and structure--activity correlations. The method is illustrated on the trends of boiling points and heats of vaporizations in hexane and heptane isomers and the corresponding trends for molecular connectivity indices of the molecules considered. The outlined concept of comparability of structures not only clarifies a posteriori occasional discrepancies in correlations, but may also a priori suggest circumstances when one cannot expect simple bond additivity. With the help of the comparability tests the empirical curve-fitting procedures no longer need be based on guessing, intuition, and analogy, since necessity for additional parameters in such schemes can be assessed in advance. 2 figures, 8 tables.
- Research Organization:
- Ames Lab., IA
- OSTI ID:
- 6206978
- Journal Information:
- Int. J. Quant. Chem., Symp.; (United States), Vol. 5
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HEPTANE
BOILING POINTS
VAPORIZATION HEAT
HEXANE
MOLECULAR STRUCTURE
CHEMICAL BONDS
CORRELATIONS
CHEMICAL PROPERTIES
ISOMERS
THERMODYNAMIC ACTIVITY
ALKANES
ENTHALPY
HYDROCARBONS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION HEAT
TRANSITION TEMPERATURE
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)
400301 - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)