Table 2 Computed bond orders and bond lengths for the keto and enol tautomers of the acetylacetonate molecule
From: Density Functional Theory Study of Atomic Layer Deposition of Zinc Oxide on Graphene
Keto form | Enol form | |||
|---|---|---|---|---|
Bond | Bond orders | Bond length | Bond orders | Bond length |
C1–O1 | 1.455 | 1.380 | 1.260 | 1.401 |
C1–C2 | 1.238 | 1.417 | 1.287 | 1.39 |
C2–C3 | 1.204 | 1.408 | 1.478 | 1.433 |
C3–O2 | 1.473 | 1.382 | 1.128 | 1.328 |
C3–C5 | 1.011 | 1.463 | 1.015 | 1.465 |
C1–C4 | 1.005 | 1.460 | 1.019 | 1.466 |
C4–H2 | 0.943 | 1.101 | 0.971 | 1.101 |
C4–H3 | 0.961 | 1.109 | 0.934 | 1.106 |
C4–H4 | 0.970 | 1.101 | 0.945 | 1.104 |
C2–H1 | 0.457 | 1.484 | – | – |
C2–H5 | 0.470 | 1.461 | 0.939 | 1.103 |
C5–H6 | 0.962 | 1.100 | 0.972 | 1.108 |
C5–H7 | 0.939 | 1.106 | 0.938 | 1.106 |
C5–H8 | 0.968 | 1.100 | 0.955 | 1.105 |
O1–H1 | – | – | 0.444 | 0.958 |
O2–H1 | – | – | 0.449 | 0.958 |