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: 22-05-2019| Version 1 | DOI: 10.17632/jns978nt66.1
Contributors:
Richard Arnaud YOSSA KAMSI,
TADJOUTEU ASSATSE YANNICK,
Christian Aime NJEUMEN,
Jean Marie Bienvenu Ndjaka,
Wilson GEH,
fidele TCHOFFO

Description

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.