CORRELATION OF ULTRAVIOLET-SPECTRA WITH STRUCTURE VIA THE INTEGRATED MOLECULAR AND ELECTRONIC TRANSFORMS

The integrated molecular transform (FTm) has been used for the correla tion of the structures of organic molecules with their physicochemical , thermodynamic, and pharmacological properties; it is also an excelle nt conformation index and functions as a discriminator of classical ch emical structure types. In this study, it is used along with our recen tly introduced normalized molecular moment (M-n), and new structure in dices, viz the integrated electronic transform (FTe), the integrated c harge transform (FTc), and the electronic moment (M-e), to establish a ppropriate models for the title subject. Initially, the principal abso rption maxima in each of several series were regressed against the str uctural indices to determine which index best represented the structur es in the context of the absorption data. The indices were then select ively regressed against the absorption data to generate absorbance est imation equations. In a series of multicyclic hydrocarbons, the FTm fu nctioned as a topological structure discriminator as well as a structu re surrogate. In the topological subsets, the FTe and FTc also were se lectively useful. For a series of conjugated dienes, the FTm, and the M-n were statistically appropriate. In a series of substituted benzene s, the discrimination of halobenzenes was apparent and could be repres ented by either the FTm, FTe, or M-e indices. For other variously subs tituted benzenes, the FTm is the extant model and further work with la rger, structurally delineated series is warranted. For a series of mon oalkyl-substituted nitrobenzenes, the FTm and FTe parameters are appro priate variables. Satisfactory correlation of molar absorptivities was not possible in this study as it would require absorption curve integ ration in the range where the maxima occurs. (C) 1997 John Wiley & Son s, Inc.