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

Table 8

Polarizability and hyperpolarizability of tetrahydrofuran and its derivatives by B3LYP/6-311 G (d, p) methods.

Polarizability	THF	Amino THF	1,2-Diamino THF	1,2,3-Triamino THF	1,2,3,4-Tetra-amino THF
	−29.2994	−35.5422	−41.5883	−43.8040	−55.7761
	−0.0137	4.5742	−2.1265	6.8303	0.1740
	−34.8626	−40.9807	−41.9550	−50.3155	−50.3145
	−0.7807	−0.8029	−0.1374	0.0764	2.3250
	−31.4458	−35.4849	−43.4920	−49.1301	−53.4053
	0.0077	0.5506	−0.9605	−0.3221	−2.4170
	31.8692	37.3359	42.3451	47.7498	53.1653
Hyperpolarizability
	−0.0052	5.6681	−0.2912	−6.3842	−6.7955
	−4.0970	6.2139	−8.0690	13.6734	−4.4365
	0.0298	−1.6268	6.3043	−3.2086	−1.8247
	−0.6535	−0.2718	14.9291	14.4296	−0.2671
	−1.1489	1.5867	0.4088	2.4337	−0.1471
	−1.9217	1.5767	−6.1872	−0.5541	−3.9772
	−0.0222	3.9764	2.7638	6.3393	−2.8358
	−0.4033	−1.2208	−3.7949	2.7311	−4.7413
	0.9213	−0.3137	−0.8388	6.3633	1.4539
	0.0193	−1.1644	−0.5408	−3.0478	−4.4281
total	5.5840	9.7200	11.4027	32.0675	15.0620