Rauf, Abdul published the artcileQuantitative structure-property relationship of Ev-degree and Ve-degree based topological indices with physico-chemical properties of benzene derivatives and application, Recommanded Product: Coronene, the publication is International Journal of Quantum Chemistry (2022), 122(5), e26851, database is CAplus.
A quant. structure-property relationship study was performed for the prediction of phys. properties of 22 benzene derivatives using ev-degree and ve-degree topol. indexes. A topol. index is designed by transforming a chem. structure into a numeric number These topol. indexes correlate certain physico-chem. properties like mol. weight, enthalpy, b.p. and ¦Ð-electron energy of ¦Â-unit of benzene derivatives At first, a simple linear regression model was developed using ve-degree and ev-degree topol. indexes and the certain phys. properties of the considered benzene derivatives It is found that the atom bond connectivity index (ABCve) possesses the best correlating ability among several topol. indexes to predict the b.p., the ve-degree based Randic index Rve is the best predictor of enthalpy, the ev degree based Randic index Rev is the best predictor of ¦Ð-electron energy, the sum connectivity index ¦Öve is the best predictor of mol. weight Second, multiple linear regressions were used for prediction the phys. properties (mol. weight, b.p., enthalpy and ¦Ð-electron energy of ¦Â-unit) on the basis of six predictor such as M1¦Âve, M2¦Âve, GAve, ¦Öve, Rve, and Hve indexes. This multi-linear regression model shows the 100% variation in ¦Ð-electron energy of ¦Â-unit. A Maple software based algorithm is used for the calculations of topol. indexes and the statistical anal. is performed with the SPSS software. The calculations of the ev and ve degree based topol. indexes of chem. structure of styrene-butadiene rubber are presented at the end to illustrate the given Maple algorithm.
International Journal of Quantum Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Recommanded Product: Coronene.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia