Table 2 Optimized Selected Bond lengths of the studied molecules obtained by B3LYP/6–311++G** level
From: Experimental and theoretical study of donor-π-acceptor compounds based on malononitrile
M | Ground state | Excited state | |||
|---|---|---|---|---|---|
C4–C8 | C8–C9 | (4-C9)-(8-C9) | C4-C8 | C8-C9 | |
M1 | 1.452 | 1.363 | 0.089 | 1.410 | 1.444 |
M2 | 1.449 | 1.365 | 0.084 | 1.365 | 1.449 |
M3 | 1.436 | 1.372 | 0.064 | 1.458 | 1.407 |
M4 | 1.444 | 1.367 | 0.077 | 1.425 | 1.429 |
M5 | 1.453 | 1.363 | 0.090 | 1.4507 | 1.417 |
M6 | 1.445 | 1.367 | 0.078 | 1.468 | 1.417 |