ArticleJournal of molecular modeling2014
Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
2 authors.
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Abstract
In this paper we study the role played by substituent effects on reactivity and NLO properties of ortho-, meta- and para- dicarba-closo-dodecarborane derivatives at B3LYP/6-31G(d,p) level of theory. In addition correlations with Hammett parameters of the substituents were established. In accordance with obtained results the reactivity properties of derivatives have not been significantly influenced by the isomer type, however the replaced para isomers were the most sensitive to NLO calculations. Moreover, the push-pull para isomers were found to be the most reactive and displayed the largest values of β tot and dipole moment.
Identifiers
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Registered trials
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