Novel topological index for research on structure-property relationships of complex organic compounds
✍ Scribed by Yu-Ren Jiang; Jing-Ya Liu; Yue-Hua Hu; Toyohisa Fujita
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 105 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Based on bonding parameters such as Yang's Electronegative Force Gauge Y(i), electronic number of valence layer Z(i), number of combined hydrogen atoms h(i), number of bonding electron b(i), and quantum number such as the highest main quantum number of valence layer n(i), a novel atomic valence delta(i) (Y) is defined and a novel topological index (1)chi(Y) is derived from the atomic valence. The atomic valence is defined as delta(i) (Y) = (Z(i) - h(i))b(i)/n(i) (2)Y(i), while the topological index is expressed as (1)chi(Y) summation operator (i,j=1) (m) (delta(i) (Y)delta(j) (Y))(-1/2). Subsequently, the index (1)chi(Y) is utilized to study the structure-property relationships of complex organic compounds. The results of correlativity showed that the index is highly and extensively correlated with such properties as solubility of phenyl chlorides, gas chromatographic retention index of alkoxyl silanes, and toxicity of heterocyclic nitrogen-containing compounds. Moreover, predicted values are quite consistent with experimental ones when the index is employed to predict the partition coefficient (log P) of fatty alcohols, phenyl chlorides, and barbitals. Compared to the topological indices reported in the literature, the universality and reliability of (1)chi(Y) to the properties of complex organic compounds have been distinctively improved, and its calculating process is simple and convenient.
📜 SIMILAR VOLUMES
## A significant correlation was found between half-wave potentials of organic compounds and their topological indices, Axlr Ax2, and A,,. The simplicity of calculation of the index from the connectivity in the molecular skeleton, together with the significant correlation, indicates its practical
The liquid viscosity of 361 organic compounds containing C, H, N, O, S and/or halogens was investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation was obtained with a squared correlation coefficient (R 2 ) of 0.854 and a standard error (S) of 0.2
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