Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

Table 1

Selected bond parameters of 3M2VPP.

Atom	Bond distance (Å)
	Calculated	Expt.
1C-2H	1.09	1.029
1C-3C	1.3838	1.372
1C-15N	1.3418	1.334
3C-4H	1.0817	0.930
3C-5C	1.3909	1.384
5C-6H	1.0849	0.930
5C-7C	1.396	1.389
7C-8C	1.411	1.396
7C-11C	1.5089	1.502
8C-9C	1.466	1.468
8C-15N	1.3549	1.351
9C-10C	1.3392	1.294
9C-17H	1.0829	0.992
10C-18H	1.0841	1.064
10C-19H	1.0849	1.020
11C-12H	1.0934	0.960
11C-13H	1.0907	0.960
11C-14H	1.0936	0.960
15N-16H	1.1255	1.089
16H-21O	1.4116	1.412
20O-24P	1.4939	1.492
21O-24P	1.5344	1.512
22O-24P	1.6384	1.647
220-25H	0.9641	0.880
23O-24P	1.6341	1.589
23O-26H	0.964	0.889
Atom	Bond angle (^o)
	Calculated	Expt.
2H-1C-3C	124.9693	119.94
2H-1C-15N	115.0102	119.94
3C-1C-15N	120.0187	120.11
1C-3C-4H	119.9727	120.79
1C-3C-5C	118.3786	118.38
4H-3C-5C	121.6486	120.83
3C-5C-6H	119.6955	119.31
3C-5C-7C	121.4081	121.32
6H-5C-7C	118.8962	118.37
5C-7C-8C	117.9677	118.05
5C-7C-11C	120.1661	120.77
8C-7C-11C	121.8654	121.89
7C-8C-9C	121.6164	120.57
7C-8C-15N	118.7077	118.76
9C-8C-15N	119.6758	118.66
8C-9C-10C	126.7544	126.99
8C-9C-17H	114.6652	115.28
10C-9C-17H	118.5775	117.68
9C-10C-18H	119.1689	119.09
9C-10C-19H	123.6603	121.74
18H-10C-19H	117.1705	113.19
7C-11C-12H	111.6949	109.52
7C-11C-13H	110.3074	109.39
7C-11C-14H	111.722	109.40
12H-11C-13H	107.7316	109.46
12H-11C-14H	107.532	109.52
13H-11C-14H	107.667	109.48
1C-15N-8C	123.5167	123.35
1C-15N-16H	113.4781	112.90
8C-15N-16H	123.0017	123.64
16H-21O-24P	118.5485	120.19
24P-22O-25H	110.5635	110.92
24P-23O-26H	111.5211	111.91
20O-24P-21O	119.1096	119.20
20O-24P-22O	111.7533	110.92
20O-24P-23O	108.9413	107.45
21O-24P-22O	104.5152	106.04
21O-24P-23O	107.7098	108.56
22O-24P-23O	103.6473	106.43
Atom	Dihedral angle (^o)
	Calculated	Expt.
2H-1C-3C-4H	−0.4648	−1.14
2H-1C-3C-5C	179.587	178.91
15N-1C-3C-4H	−179.955	178.84
15N-1C-3C-5C	0.0969	−1.12
2H-1C-15N-8C	−179.197	−179.92
2H-1C-15N-16H	1.4626	−3.74
3C-1C-15N-8C	0.342	−0.05
3C-1C-15N-16H	−178.999	−176.28
1C-3C-5C-6H	179.8694	178.82
1C-3C-5C-7C	−0.2714	1.12
4H-3C-5C-6H	−0.078	1.18
4H-3C-5C-7C	179.7813	−178.06
3C-5C-7C-8C	0.0292	0.01
3C-5C-7C-11C	−179.666	−179.90
6H-5C-7C-8C	179.8895	179.99
6H-5C-7C-11C	0.1947	0.09
5C-7C-8C-9C	−179.461	178.17
5C-7C-8C-15N	0.3859	−1.16
11C-7C-8C-9C	0.2286	−1.02
11C-7C-8C-15N	−179.925	−178.76
5C-7C-11C-12H	119.7356	120.93
5C-7C-11C-13H	−0.048	−1.00
5C-7C-11C-14H	−119.768	−119.03
8C-7C-11C-12H	−59.9471	−60.89
8C-7C-11C-13H	−179.731	−179.01
8C-7C-11C-14H	60.5493	−60.89
7C-8C-9C-10C	175.3397	166.29
7C-8C-9C-17H	−4.0309	11.40
15N-8C-9C-10C	−4.5055	13.03
15N-8C-9C-17H	176.1239	−169.22
7C-8C-15N-1C	−0.5862	1.22
7C-8C-15N-16H	178.6925	174.73
9C-8C-15N-1C	179.2634	178.14
9C-8C-15N-16H	−1.4579	5.92
8C-9C-10C-18H	−179.652	179.40
8C-9C-10C-19H	0.5768	−0.47
17H-9C-10C-18H	−0.3029	−1.04
17H-9C-10C-19H	179.9254	178.17
16H-21O-24P-20O	6.2535	23.55
16H-21O-24P-22O	−119.362	−120.43
16H-21O-24P-23O	130.8515	144.66
25H-22O-24P-20O	35.222	40.28
25H-22O-24P-21O	165.3396	167.40
25H-22O-24P-23O	−81.9411	−78.66
26H-23O-24P-20O	169.2019	160.89
26H-23O-24P-21O	38.6974	34.80
26H-23O-24P-22O	−71.6849	−79.92