Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Table 3

Global reactivity descriptors of Rubescin E at the RHF, B3LYP, and B3PW91 levels in gas phase and in chloroform solution using the 6-311++G(d,p) basis set.

	RHF		B3LYP		B3PW91
	Gas	Chloroform	Gas	Chloroform	Gas	Chloroform
IP (eV)	7.151	5.662	7.875	6.819	7.861	6.819
EA (eV)	-0.841	0.684	0.461	1.804	0.450	1.825
(eV)	-3.155	-3.173	-4.168	-4.312	-4.156	-4.322
X (eV)	3.155	3.173	4.168	4.312	4.156	4.322
H (eV)	3.996	2.489	3.707	2.508	3.706	2.497
s (eV)^−1	0.250	0.402	0.270	0.399	0.270	0.400
(eV)	1.245	2.022	2.343	3.707	2.330	3.740