Table 7.

Stabilization energy E(2) of inter and intramolecular interactions of 2BT monomer and dimer in term natural bond orbitals.

		Monomer			Dimer
Donneur(i)	Accepteur(j)	E(2)	E(j)-E(i)	F (i,j)	E(2)	E(j)-E(i)		F (i,j)
π (C4 - C17)	π * (O1- C15)	22.11	0.28	0.072	23.02	0.27		0.073
π (C5 - C14)	π *(C6 - C8)	16.51	0.30	0.064	14.81	0.31		0.062
π (C6 -C8)	π *(C5 - C14)	19.40	0.27	0.068	20.06	0.27		0.069
LP (1) O1	σ (C4 - C15)	2.30	1.14	0.046	1.75	1.15		0.038
LP (2) O2	π *(O1- C15)	48.48	0.35	0.120	9.50		1.13		0.093
LP (2) O1	σ (O 2 - C15)	29.88	0.65	0.126	26.17		0.67		0.120
LP (2) S16	π * (C4 - C17)	25.01	0.24	0.071	24.86		0.24		0.071
LP (2) S16	π *(C5 - C14	22.32	0.26	0.070	22.00		0.26		0.070
LP (1) O1	σ*(O18 - H19)	-	-	-	6.04		1.42		0.083
LP (2) O1	σ*(O18 - H19)	-	-	-	5.94		0.98		0.070
LP (1) O17	σ*(O2 – H3)	-	-	-	6.68		1.42		0.087
LP (2) O17	σ*(O2– H3)	-	-	-	6.58		9.98		0.074