Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study

Table 4

Selected second-order perturbation energies for strictosidine.

Donor orbital ()	Type	Acceptor orbital ()	Type	a.u.	(kcal/mol)
C11-C10		C9-C8		0.28	20.07
		C13-C12		0.27	18.90
C9-C8		C11-C10		0.27	20.77
		C12-C13		0.27	20.01
		C7-C2		0.29	14.88
C13-C12		C11-C10		0.28	21.04
		C8-C9		0.29	16.32
C7-C2		C9-C8		0.29	19.71
C16-C17		C22-O1		0.29	24.34
N1	LP(1)	C13-C12		0.29	40.91
N1	LP(1)	C2-C7		0.31	36.44
O3	LP(2)	C16-C17		0.36	37.05
O4	LP(2)	O3-C21		0.56	15.13
O4	LP(2)	C1′-O5		0.60	13.48
O2	LP(1)	C22	RY	1.55	14.52
O2	LP(2)	C16-C22		0.72	16.43
O2	LP(2)	C22-O1		0.63	32.65
O1	LP(2)	C22-O2		0.32	47.44
C8-C9		C7-C2		0.01	191.70
C22-O2		C16-C17		0.03	62.11