Data for: Computational study of reactivity and solubility of Rubescin D and E molecules in gas phase and in solvent media using Hartree-Fock and DFT methods
Published: 22 May 2019| Version 1 | DOI: 10.17632/jns978nt66.1
Contributors:
Richard Arnaud YOSSA KAMSI, TADJOUTEU ASSATSE YANNICK, Christian Aime NJEUMEN, Jean Marie Bienvenu Ndjaka, Wilson GEH, Fidèle TCHOFFODescription
The local reactivity descriptors obtained using the Fukui-Function are presented in table 1 to 6 in supplementary material 1 for Rubescin D and from table 1 to 6 in supplementary material 2 for Rubescin E in gas phase, chloroform, n-octanol, ethanol, DMSO and water using Hartree-Fock and two DFT functional namely B3PW91 and B3LYP levels with the 6-311++G(d,p) basis set.
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Materials Science, Condensed Matter Physics