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Table 3 The stabilization energies E(2) in (kcal/mol) of the important charge transfer interactions between the donor and acceptor in the malononitrile analogue

From: Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

Donor NBO (i) Acceptor NBO (j) E(2) kcal/mol
BD(1)N3–C12 BD*(1)C11–C12 8.09
BD(3)N3–C12 BD*(2)C10–C11 7.66
BD(1)N4–C13 BD*(1)C11–C13 8.49
BD(3)N4–C13 BD*(2)C10–C11 8.50
BD(1)C10–C11 BD*(1)C11–C12 5.29
BD(1)C10–C11 BD*(1)C11–C13 5.93
BD(2)C10–C11 BD*(3)N3–C12 20.67
BD(2)C10–C11 BD*(3)N4–C13 19.65
BD(2)C10–C11 BD*(2)C10–C11 6.94
BD(1)C11–C12 BD*(1)N3–C12 8.23
BD(1)C11–C12 BD*(1)N5–C10 6.32
BD(1)C11–C12 BD*(1)C10–C11 5.01
BD(1)C11–C13 BD*(1)N4–C13 8.66
BD(1)C11–C13 BD*(1)C10–C11 6.46
BD(2)C14–C15 BD*(2)C17–C19 17.82
BD(2)C14–C15 BD*(2)C21–C23 20.47
BD(1)C15–C17 BD*(1)N5–C14 5.05
BD(2)C17–C19 BD*(2)C14–C15 23.30
BD(2)C17–C19 BD*(2)C21–C23 20.11
BD(1)C21–C23 BD*(1)N5–C14 5.05
BD(2)C21–C23 BD*(2)C14–C15 21.81
BD(2)C21–C23 BD*(2)C17–C19 20.50
LP(2)S1 BD*(2)C10–C11 26.02
LP(2)O2 BD*(1)N5–C9 30.63
LP(2)O2 BD*(1)C6–C9 22.18
LP(1)N3 BD*(1)C11–C12 12.47
LP(1)N4 BD*(1)C11–C13 12.59
LP(1)N5 BD*(2)O2–C9 44.57
LP(1)N5 BD*(2)C10–C11 52.48