Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives
作者： Georgia M. A. Junqueira , Fernando Sato
DOI: 10.1007/S00894-014-2275-8
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摘要: In this paper we study the role played by substituent effects on reactivity and NLO properties of ortho-, meta- para- dicarba-closo-dodecarborane derivatives at \( \mathrm{B}3\mathrm{LYP}/6-31\mathrm{G}\left(\mathrm{d},\mathrm{p}\right) \) level theory. addition correlations with Hammett parameters substituents were established. accordance obtained results have not been significantly influenced isomer type, however replaced para isomers most sensitive to calculations. Moreover, push-pull found be reactive displayed largest values βtot dipole moment.
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