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 |