𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

No coin nor oath required. For personal study only.

✦ 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


Structure-property relationship between
✍ Hua Li; Lu Xu; Qiang Su 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 469 KB

## 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

Prediction of liquid viscosity for organ
✍ Alan R. Katritzky; Ke Chen; Yilin Wang; Mati Karelson; Bono Lucic; Nenad Trinajs 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 69 KB 👁 2 views

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

ChemInform Abstract: Quantitative Struct
✍ Heidi Engelhardt McClelland; Peter C. Jurs 📂 Article 📅 2000 🏛 John Wiley and Sons ⚖ 25 KB 👁 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v