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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