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

Table 11

Fukui functions (, ), local softness (, ), and local electrophilicity indices (, ) for selected atomic sites of CPPC, using Mulliken population analysis at B3LYP/6-311 G (d, p) level.

THF	M	M−	M+
C1	0.09218	−0.13948	0.308091	0.231663	0.215911	0.793585	0.739625	0.009452	0.008809
C2	0.006981	−0.24299	0.12914	0.249968	0.122159	0.85629	0.418468	0.010199	0.004984
C3	0.00709	−0.24193	0.129566	0.249016	0.122476	0.853029	0.419554	0.01016	0.004997
C4	0.092228	−0.13921	0.307449	0.231433	0.215221	0.792797	0.737261	0.009442	0.008781
O13	−0.198474	−0.23646	0.125765	0.037987	0.324239	0.130128	1.110713	0.00155	0.013229
Amino THF	M	M−	M+
C1	0.122663	0.009106	0.241709	0.113557	0.119046	0.420893	0.441238	0.004221	0.004425
C2	−0.008726	−0.24682	0.114327	0.238093	0.123053	0.88248	0.45609	0.00885	0.004574
C3	0.010672	−0.19419	0.113287	0.204865	0.102615	0.759322	0.380337	0.007615	0.003814
C4	0.089502	−0.09679	0.248705	0.186288	0.159203	0.690467	0.590078	0.006924	0.005918
O12	−0.203353	−0.23584	−0.04207	0.032482	0.161283	0.120393	0.597787	0.001207	0.005995
N13	−0.010961	−0.2358	0.323848	0.224837	0.334809	0.833347	1.240953	0.008357	0.012445
1,2-Amino THF	M	M−	M+
C1	0.080415	−0.0421	0.22964	0.12251	0.149225	0.457195	0.556893	0.004673	0.005691
C2	0.004480	−0.17372	0.087954	0.178204	0.083474	0.66504	0.311517	0.006797	0.003184
C3	0.035609	−0.10002	0.115193	0.135632	0.079584	0.506165	0.297	0.005173	0.003035
C4	0.119975	0.005564	0.199748	0.114411	0.079773	0.42697	0.297705	0.004364	0.003043
O11	−0.21865	−0.24652	−0.06071	0.02786	0.157941	0.103971	0.58942	0.001063	0.006024
N12	−0.00822	−0.16639	0.232471	0.158162	0.240694	0.590245	0.898246	0.006032	0.00918
N15	−0.01388	−0.27714	0.195416	0.263249	0.209305	0.982419	0.781105	0.01004	0.007983
1,2,3-Amino THF	M	M−	M+
C1	0.115624	0.073205	0.190554	0.042419	0.07493	0.167923	0.296623	0.001789	0.003161
C2	0.022828	−0.08061	0.076666	0.103439	0.053838	0.409481	0.213127	0.004363	0.002271
C3	0.025129	−0.0762	0.118366	0.101328	0.093237	0.401124	0.369095	0.004274	0.003933
C4	0.078038	−0.01158	0.206247	0.089616	0.128209	0.35476	0.507537	0.00378	0.005408
O10	−0.20327	−0.22649	−0.09324	0.023211	0.110038	0.091885	0.435604	0.000979	0.004641
N11	−0.00094	−0.20016	0.211528	0.19922	0.212469	0.788646	0.841095	0.008403	0.008962
N14	−0.00158	−0.3101	0.089629	0.308517	0.091209	1.221317	0.361066	0.013013	0.003847
N17	−0.03592	−0.16821	0.20016	0.132288	0.236083	0.523685	0.934575	0.00558	0.009958
1,2,3,4-Amino THF	M	M−	M+
C1	0.108686	0.070775	0.163507	0.037911	0.054821	0.145331	0.210155	0.0014	0.002024
C2	0.030688	−0.08776	0.063705	0.118443	0.033017	0.454048	0.12657	0.004373	0.001219
C3	0.028906	−0.0894	0.100662	0.118308	0.071756	0.45353	0.275074	0.004368	0.002649
C4	0.110441	0.02905	0.179846	0.081391	0.069405	0.31201	0.266062	0.003005	0.002562
O9	−0.233907	−0.2548	−0.12637	0.020888	0.107535	0.080074	0.412232	0.000771	0.00397
N10	−0.024483	−0.11068	0.209354	0.086201	0.233837	0.330449	0.896407	0.003183	0.008633
N13	−0.023684	−0.16618	0.165895	0.142499	0.189579	0.546266	0.726745	0.005261	0.006999
N16	0.004591	−0.24299	0.065478	0.24758	0.060887	0.949091	0.233408	0.009141	0.002248
N19	−0.001198	−0.14799	0.177963	0.146794	0.179161	0.56273	0.686808	0.00542	0.006615