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

Table 10

Calculated , , energy band gap (), chemical potential (), electronegativity (), global hardness (), global softness (), and global electrophilicity index () for tetrahydrofuran and its derivatives at B3LYP/6-311 G (d, p) level.

Compounds
THF	−0.25509	0.03683	0.29192	0.10913	−0.10913	0.14596	3.425596054	0.0408
1,2 THF	−0.23322	0.02070	0.25391	0.1011	−0.1011	0.13398	3.7319	0.03814
1,2,3-Amino THF	−0.22235	0.02880	0.25114	0.10323	−0.10323	0.12631	3.95867	0.04218
1,2,3,4 THF	−0.21917	0.01977	0.23893	0.09814	−0.09814	0.13043	3.83347	0.03692
Amino THF	−0.22375	0.02945	0.25319	0.10014	−0.10014	0.1349	3.70645	0.03717