Table 5.

Quantum-chemical and geometrical descriptors for 35 compounds.

Electronic
No.	QP(a.u)	QN(1)	QC(1)	QN(2)	Qp(x)	PL(P=O)	PLP–N	PLN1–H	PLC=N	EHOMO (ev)	ELUMO
1	2.450	−0.976	0.625	−0.739	−1.022	−3.472	−3.426	1.399	−1.364	−8.786	−5.239
2	2.040	−0.980	0.627	−0.712	−1.063	−3.103	−3.020	1.388	−1.339	−8.774	−5.692
3	2.387	−0.972	0.642	−0.763	−1.017	−3.404	−3.359	1.393	−1.405	−8.878	−4.932
4	2.210	−0.972	0.650	−0.750	−1.052	−3.262	−3.182	1.392	−1.400	−8.761	−5.473
5	0.210	−0.429	−0.354	−0.334	−0.248	−0.458	−0.639	0.763	0.020	−8.356	−3.772
6	1.981	−1.000	0.624	−0.700	−0.603	−2.584	−2.981	1.420	−1.324	−8.374	−3.781
7	2.448	−0.944	0.620	−0.541	−1.031	−3.479	−3.392	1.384	−1.161	−9.248	−5.220
8	2.042	−0.947	0.620	−0.339	−1.057	−3.099	−2.989	1.372	−0.959	−9.278	−5.673
9	2.175	−0.930	0.629	−0.547	−1.038	−3.213	−3.105	1.354	−1.176	−9.147	−5.493
10	2.385	−0.937	0.624	−0.540	−1.031	−3.416	−3.322	1.371	−1.164	−9.153	−5.223
11	1.941	−0.958	0.614	−0.539	−0.530	−2.471	−2.899	1.391	−1.153	−8.369	−5.121
12	1.931	−0.961	0.613	−0.539	−0.524	−2.455	−2.892	1.396	−1.152	−8.377	−5.122
13	2.454	−0.971	0.587	−0.578	−1.023	−3.477	−3.425	1.384	−1.165	−8.857	−5.224
14	2.049	−0.971	0.588	−0.548	−1.081	−3.130	−3.020	1.403	−1.136	−8.744	5.574
15	2.174	−0.936	0.612	−0.574	−1.028	−3.202	−3.110	1.345	−1.186	−8.696	−5.519
16	2.376	−0.959	0.604	−0.572	−1.008	−3.384	−3.335	1.374	−1.176	−8.752	−5.213
17	1.553	−0.822	0.575	−0.559	−0.380	−1.933	−2.375	1.253	−1.134	−7.279	−5.048
18	1.516	−0.825	0.567	−0.508	−0.374	−1.890	−2.341	1.264	−1.075	−7.299	−5.053
19	2.380	−0.757	0.561	−0.422	−1.023	−3.403	−3.137	0.757	−0.983	−8.743	−5.772
20	2.403	−0.940	0.615	−0.509	−1.019	−3.422	−3.343	1.371	−1.124	−9.224	−5.275
21	2.334	−0.977	0.609	−0.508	−1.036	−3.370	−3.311	1.446	−1.117	−9.056	−5.257
22	2.448	−0.942	0.606	−0.514	−1.029	−3.477	−3.390	1.383	−1.120	−9.254	−5.236
23	2.040	−0.948	0.607	−0.516	−1.054	−3.094	−2.988	1.373	−1.123	−9.292	−5.675
24	2.171	−0.929	0.614	−0.515	−1.033	−3.204	−3.100	1.354	−1.129	−9.158	−5.498
25	2.304	−0.949	0.613	−0.561	−1.007	−3.311	−3.253	1.414	−1.174	−9.158	−5.743
26	2.382	−0.935	0.609	−0.511	−1.026	−3.408	−3.317	1.371	−1.120	−9.162	−5.275
27	1.940	−0.947	0.608	−0.511	−0.553	−2.493	−2.887	1.385	−1.119	−8.353	−5.249
28	1.949	−0.947	0.608	−0.512	−0.560	−2.509	−2.896	1.384	−1.120	−8.352	−5.246
29	2.448	−0.940	0.625	−0.547	−1.029	−3.477	−3.388	1.364	−1.172	−9.182	−5.220
30	2.445	−0.934	0.624	−0.535	−1.024	−3.469	−3.379	1.376	−1.159	−8.513	−5.225
31	2.380	−0.932	0.624	−0.534	−1.012	−3.392	−3.312	1.365	−1.158	−8.510	−5.206
32	2.170	−0.924	0.631	−0.536	−1.029	−3.199	−3.094	1.351	−1.167	−8.506	−5.502
33	2.456	−0.927	0.625	−0.529	−1.030	−3.486	−3.383	1.370	−1.154	−8.378	−5.226
34	2.404	−0.928	0.441	−0.597	−1.018	−3.422	−3.332	1.344	−1.038	−9.336	−5.031
35	2.182	−0.966	0.362	−0.474	−1.050	−3.232	−3.148	1.383	−0.836	−8.940	−5.536