Correlation of organic diamagnetic susceptibility with structure via the integrated molecular transform

✍ Scribed by James W. King; Stephen P. Molnar

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 248 KB
• Volume: 64
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)64:5<635::aid-qua15>3.0.co;2-1

✦ Synopsis

The integrated molecular transform FT , a unitary structure index, has m been successfully used for the correlation of 2-and 3-dimensional structure representations with their physicochemical and pharmacological properties and in structure-similarity studies. A recently introduced structure index, the normalized Ž . molecular moment M , has been used in similarity and limited physicochemical n studies. In the present instance, both indices were calculated after MM2 structureoptimization and used to correlate structure with organic diamagnetic susceptibility over a wide range of values. The FT index also functioned as a data discriminator in this m series of 72 compounds and excellent correlations were obtained both within principal data groups and within outlier groups; the M index was a somewhat less precise model n in this case. The results suggest a study of correlations within classical chemical structure divisions.