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

Table 3

Second-order perturbation theory analysis of the Fock matrix in NBO basis for 3M2VPP.

Donor NBO (i)	Acceptor NBO (j)	E (2) (kcal/mol)	E (j)-E (i) a.u.	F (i, j) a.u
Within unit 1
BD(2)C1-N15	BD(2) C3-C5	91.12	0.04	0.090
LP (1)C7	BD(2) C3-C5	71.58	0.14	0.110
LP(1)C8	BD(2) C1-N15	67.09	0.10	0.090
BD (2)C3-C5	LP(1) C7	48.58	0.15	0.090
BD (2)C1-N15	LP(1) C8	43.84	0.21	0.108
BD (2)C3-C5	BD(2) C1-N15	35.69	0.24	0.084
BD (2)C9-C10	LP(1) C8	33.67	0.14	0.081
LP(1)C8	BD(2) C9-C10	26.13	0.17	0.086
From unit 1 to unit 2
LP (1)N15	LP(1) H16	362.82	0.48	0.385
BD (1)C1-N15	LP(1) H16	14.09	0.98	0.121
BD (1)C8-N15	LP(1) H16	12.22	0.98	0.113
From unit 2 to unit 3
LP(1) H16	BD(1) O21-P24	4.56	0.26	0.054
From unit 3 to unit 1
LP (3) O20	BD(1) C1-H2	4.26	0.67	0.050
From unit 3 to unit 2
LP (3)O21	LP(1) H16	114.13	0.48	0.228
LP (1)O21	LP(1) H16	15.90	0.71	0.108
Within unit 3
LP (2)O20	BD(1) O22-P24	22.03	0.49	0.093
LP (3)O20	BD(1) O21-P24	17.70	0.59	0.092
LP (2)O21	BD(1) O22-P24	13.22	0.52	0.076
LP (3)O20	BD(1) O23-P24	11.28	0.49	0.067
LP (2)O20	BD(1) O23-P24	10.79	0.49	0.065
LP (2)O21	BD(1) O23-P24	10.52	0.53	0.068
LP (2)O22	BD(1) O23-P24	10.48	0.57	0.071
LP (2)O23	BD(1) O22-P24	10.07	0.56	0.069