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

Table 1

Optimized geometrical parameters of tetrahydrofuran and its derivatives by B3LYP/6-311 G (d, p) method.

THF		Amino THF		1,2-Diamino THF		1,2,3-Triamino THF		1,2,3,4-Tetra-amino THF
Parameters	6-311 G (d, p)	Parameters	6-311 G (d, p)	Parameters	6-311 G (d, p)	Parameters	6-311 G (d, p)	Parameters	6-311 G (d, p)
	1.5432		1.5418		1.5292		1.5423		1.5325
	1.1011		1.0999		1.0924		1.097		1.0961
	1.0906		1.4347		1.0965		1.431		1.4353
	1.4235		1.4439		1.4291		1.4351		1.437
	1.5535		1.5295		1.5337		1.538		1.5383
	1.0915		1.0962		1.093		1.1027		1.1019
	1.0918		1.0923		1.0939		1.46		1.4594
	1.5422		1.5356		1.5521		1.54		1.5497
	1.0918		1.0942		1.0989		1.1016		1.0984
	1.0915		1.092		1.4672		1.4619		1.462
	1.1012		1.0935		1.0945		1.094		1.0951
	1.0906		1.0978		1.4492		1.097		1.4623
	1.4233		1.4316		1.4383		1.4345		1.4288
	110.59		1.0139		1.0140		1.0099		1.0139
	114.00		1.0156		1.0161		1.013		1.0164
	105.68		109.82		1.0146		1.0148		1.0168
	108.53		104.71		1.0158		1.016		1.0126
	110.07		118.27		113.45		1.0134		1.0166
	107.85		108.94		110.73		1.0163		1.0149
	103.35		106.64		104.92		108.92		1.0145
	110.79		108.17		108.92		103.40		1.017
	111.71		102.64		108.20		117.42		109.37
	110.69		109.05		110.49		110.09		104.13
	112.63		112.24		102.05		107.87		112.24
	107.66		110.68		113.41		108.98		109.70
	103.31		114.04		110.29		101.55		107.76
	112.69		108.04		112.77		106.59		113.54
	110.65		101.29		109.88		112.73		101.74
	111.81		110.39		108.30		107.83		106.95
	110.69		113.81		102.30		114.08		111.71
	107.68		110.55		111.46		113.14		107.89
	110.60		112.78		110.20		100.24		114.45
	114.02		107.93		109.35		111.23		113.21
	105.58		112.97		109.78		109.07		101.38
	108.54		111.11		113.16		110.64		111.63
	110.10		106.54		110.01		110.92		109.53
	107.87		108.09		106.27		113.88		109.58
	105.45		108.85		112.46		110.82		110.85
—	—		109.18		106.73		111.61		113.23
—	—		110.98		107.64		107.36		110.69
—	—		110.92		113.55		108.85		105.55
—	—		110.93		110.13		109.52		111.81
—	—	—	—		110.02		108.62		106.37
—	—	—	—		109.06		109.9819		108.40
—	—	—	—		107.59		113.46		113.85
—	—	—	—		109.93		113.46		110.34
—	—	—	—		109.19		113.56		110.56
—	—	—	—		107.21		111.02		108.57
—	—	—	—	—	—		110.84		108.78
—	—	—	—	—	—		109.77		108.28
—	—	—	—	—	—		106.59		110.98
—	—	—	—	—	—		111.18		109.23
—	—	—	—	—	—		108.87		108.48
—	—	—	—	—	—		108.95		110.81
—	—	—	—	—	—	—	—		106.92
—	—	—	—	—	—	—	—		110.63
—	—	—	—	—	—	—	—		109.69
—	—	—	—	—	—	—	—		107.19