Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene
Sign Up to like & getrecommendations! Published in 2020 at "Chinese Journal of Chemical Engineering"
DOI: 10.1016/j.cjche.2019.07.018
Abstract: Abstract Based on the quantum chemical descriptors and the activities for isoprene polymerization of 12 neodymium carboxylates obtained by authors' earlier work, statistical analysis of data was made and a QSAR model correlating the quantum… read more here.
Keywords: chemical descriptors; quantum chemical; activity; model ... See more keywords
Use of quantum-chemical descriptors to analyse reaction rate constants between organic chemicals and superoxide/hydroperoxyl (O2•−/HO2•)
Sign Up to like & getrecommendations! Published in 2018 at "Free Radical Research"
DOI: 10.1080/10715762.2018.1529867
Abstract: Abstract The reaction between superoxide (O2•−) and organic chemicals is of interest in many scientific disciplines including biology and synthetic chemistry, as well as for the evaluation of chemical fate in the environment. Due to… read more here.
Keywords: use quantum; quantum chemical; chemical descriptors; rate ... See more keywords
The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds
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DOI: 10.3390/molecules23112935
Abstract: Quantum chemical descriptors and empirical parameters are two different types of chemical parameters that play the fundamental roles in chemical reactivity and model development. However, previous studies have lacked detail regarding the relationship between quantum… read more here.
Keywords: quantum chemical; chemical descriptors; empirical constants; descriptors empirical ... See more keywords
QSPR Correlation of Physico-chemical Descriptors with the Molecular Surface Area and Rf of Ten Polyphenolic Compounds, Separated from Vegetal Extracts by TLC
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DOI: 10.37358/rc.17.8.5763
Abstract: Polyphenols are important constituents of plants, being demonstrated that long term consumption of them have potential health benefits as antioxidant. In the experimental part of the study we separated ten polyphenolic compounds by thin layer… read more here.
Keywords: surface area; polyphenolic compounds; chemical descriptors; ten polyphenolic ... See more keywords