Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Table 7

Lowest energy, HOMO-LUMO gap (frontier orbital energy gap), and dipole moment of tetrahydrofuran and its derivatives by B3LYP/6-311 G (d, p) method.

Parameters	THF	Amino THF	1,2-Diamino THF	1,2,3-Triamino THF	1,2,3,4-Tetra-amino THF
Energy (in au)	−232.5134	−287.8832	−343.2555	−398.6109	−453.9997
Dipole moment (in Debye)	1.585	2.855	1.667	4.022	1.743
HOMO	−0.25509	−0.23322	−0.22235	−0.21917	−0.22375
LUMO	0.03683	0.02070	0.02880	0.01977	0.02945
Frontier orbital energy gap (eV)	7.9402	6.9066	6.8312	6.4991	6.8870