ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The integrated molecular transform provides a unitary chemical structure index that is useful in quantitative structure-activity/property studies. The transform is generated by a Fourier operation on any one of several different matrices of structure representation, e.g., adjacency, bond count, distance between bonded atoms (termed 2-dimensional [2-D]), and distance between all atoms in a molecule (termed 3-dimensional [3-D]). In this study, the integrated transforms based on bond count and 2-D and 3-D structure matrices have been generated and used to correlate an enthalpy function and heats of formation in a series of linear and branched hydrocarbons; these indices were also compared with the 3-D Wiener number and Randić branching indices for the series. For the linear regression model, the branching and 3-D Wiener indices correlate the enthalpy function best, but the 2-D molecular transform is most appropriate for heats of formation. A normalized linear model shows that the 3-D Wiener number and 2-D molecular transform are most appropriate for the former data, whereas the latter is most effectively correlated with the 2-D molecular transform. For reasons not clear, the 3-D molecular transform is a less suitable index for the noted thermodynamic functions in this series.
Additional Material:
7 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400726
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