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

Table 9

Calculated thermodynamic properties of tetrahydrofuran and its derivatives by B3LYP/6-311 G (d, p) methods.

	THF	Amino THF	1,2-Diamino THF	1,2,3-Triamino THF	1,2,3,4-Tetra-amino THF
	(thermal) (kcalmol^−1)
Total	75.553	87.449	99.560	110.546	122.799
Translational	0.889	0.889	0.889	0.889	0.889
Rotational	0.889	0.889	0.889	0.889	0.889
Vibrational	73.776	85.672	97.783	108.769	121.022
	(cal K^−1mol^−1)
Total	14.943	22.356	26.632	32.701	36.652
Translational	2.981	2.981	2.981	2.981	2.981
Rotational	2.981	2.981	2.981	2.981	2.981
Vibrational	8.982	16.394	20.671	26.739	30.690
	(cal K^−1mol^−1)
Total	67.259	78.055	81.513	88.746	91.737
Translational	38.741	39.305	39.779	40.188	40.548
Rotational	24.911	26.233	27.149	28.115	28.869
Vibrational	3.607	12.517	14.584	20.443	22.320