Table 1 Total crystal stacking energy (TCSE) and lattice parameters of double-stage COFs.
From: Designed synthesis of double-stage two-dimensional covalent organic frameworks
COFs | Stacking mode | a, b[Å] | c[Å] | Slipped distance along | TCSE per unit cell per |
|---|---|---|---|---|---|
a and/or b directions | layer (kcal mol−1) | ||||
HHTP-FPBA-TATTA | AA | a = b = 33.73 | 3.50 | −88.83 | |
slipped AA | a = b = 33.74 | 3.40 | 0.4 Å in a and 1.1 Å in b | −89.84 | |
slipped AA-2 | a = 33.57, b = 33.67 | 3.47 | 1.0 Å in b | −90.35 | |
AB | a = 33.70, b = 33.75 | 3.23 | −36.32 | ||
TATTA-FPBA | AA | a = 25.94, b = 25.92 | 3.54 | −63.88 | |
slipped AA | a = 25.97, b = 25.99 | 3.43 | 0.4 Å in a and 1.0 Å in b | −63.73 | |
slipped AA-2 | a = 25.99, b = 25.97 | 3.44 | 1.4 Å in a and 0.8 Å in b | −63.57 | |
AB | a = 25.90, b = 25.95 | 3.03 | −32.72 | ||
CuPc-FPBA-ETTA | AA | a = 33.52, b = 33.06 | 3.86 | −80.24 | |
slipped AA | a = 33.51, b = 33.03 | 3.75 | 1.0 Å in a | −81.12 | |
slipped AA-2 | a = 33.49, b = 33.04 | 3.75 | 0.9 Å in a | −81.79 | |
AB | a = 33.37, b = 29.88 | 3.25 | −64.57 | ||
CuPc-FPBA-PyTTA | AA | a = 35.10, b = 31.99 | 3.60 | −130.74 | |
slipped AA | a = 35.11, b = 32.11 | 3.57 | 0.7 Å in a and 0.4 Å in b | −132.46 | |
slipped AA-2 | a = 35.06, b = 32.12 | 3.57 | 0.5 Å in a and b | −130.71 | |
AB | a = 35.05, b = 32.22 | 3.55 | −124.72 | ||
CuPc-FPBA-TABPy | AA | a = 37.16, b = 37.06 | 3.54 | −149.82 | |
slipped AA | a = 37.23, b = 37.15 | 3.44 | 1.1 Å in a | −152.26 | |
slipped AA-2 | a = 37.22, b = 37.16 | 3.44 | 1.1 Å in b | −151.96 | |
AB | a = 37.26, b = 37.16 | 3.11 | −64.31 | ||
CuPc-FPBA-ZnP | AA | a = b = 34.50 | 3.67 | −125.39 | |
slipped AA | a = b = 34.48 | 3.68 | 0.1 Å in a and b | −127.18 | |
reversed AA | a = b = 34.53 | 3.84 | CuPc on top of ZnP | −110.77 | |
AB | a = 34.45, b = 34.41 | 3.25 | −65.90 | ||
CuPc-FPBA-TMBDA | AA | a = 35.83, b = 35.82 | 3.72 | −110.41 | |
slipped AA | a = 35.79, b = 35.75 | 3.59 | 0.7 Å in a and b | −116.73 | |
slipped AA-2 | a = 35.86, b = 35.91 | 3.58 | 0.9 Å in a and b | −114.23 | |
AB | a = 35.91, b = 35.85 | 3.62 | −41.27 | ||
CuPc-FPBA-DETHz | AA | a = 40.46, b = 40.44 | 3.65 | −104.95 | |
slipped AA | a = 40.42, b = 40.46 | 3.33 | 1.9 Å in a | −134.48 | |
slipped AA-2 | a = 40.37, b = 40.45 | 3.30 | 2.8 Å in a and 2.4 Å in b | −128.85 | |
AB | a = 40.45, b = 40.42 | 3.49 | −59.72 | ||
HHTP-FFPBA-TATTA | AA | a = 33.73, b = 33.74 | 3.50 | −88.83 | |
slipped AA | a = b = 33.74 | 3.40 | 0.4 Å in a and 1.0 Å in b | −89.84 | |
slipped AA-2 | a = 33.70, b = 33.72 | 3.45 | 0.4 Å in a and 1.2 Å in b | −90.35 | |
AB | a = b = 33.73 | 3.15 | −36.32 | ||
HHTP-DFFPBA-TATTA | AA | a = b = 33.75 | 3.50 | −89.40 | |
slipped AA | a = 33.68, b = 33.67 | 3.39 | 0.5 Å in a and 1.2 Å in b | −89.86 | |
slipped AA-2 | a = b = 33.75 | 3.44 | 1.3 Å in a and 1.1 Å in b | −90.61 | |
AB | a = 33.65, b = 33.63 | 3.17 | −39.09 | ||
TATTA-FFPBA | AA | a = 25.99, b = 25.97 | 3.53 | −64.73 | |
slipped AA | a = 26.00, b = 26.01 | 3.42 | 0.4 Å in a and 1.0 Å in b | −64.43 | |
slipped AA-2 | a = 26.07, b = 26.02 | 3.44 | 1.0 Å in a and 0.2 Å in b | −64.47 | |
AB | a = 26.00, b = 26.02 | 3.03 | −32.84 | ||
TATTA-DFFPBA | AA | a = 26.00, b = 26.03 | 3.55 | −67.47 | |
slipped AA | a = 26.06, b = 26.09 | 3.42 | 0.4 Å in a and 1.0 Å in b | −67.02 | |
slipped AA-2 | a = 26.05, b = 26.06 | 3.43 | 1.5 Å in a and 1.0 Å in b | −67.06 | |
AB | a = 26.04, b = 26.01 | 3.08 | −35.40 |
