Table 1 Calculated carbonyl stretching frequencies (in cm−1) and intensities (in parentheses, in km mol−1) as well as the experimental vibrational frequencies of the BFe(CO)3− complex
From: Quadruple bonding between iron and boron in the BFe(CO)3− complex
sym. str. | asym. str. | |||
|---|---|---|---|---|
11BFe(12CO)3− | 11BFe(13CO)3− | 11BFe(12CO)3− | 11BFe(13CO)3− | |
PBE | 1929 (227) | 1881 (219) | 1860 (1384) | 1816 (1313) |
B3LYPa | 1935 (308) | 1889 (289) | 1859 (1748) | 1817 (1662) |
M06-2Xa | 1966 (292) | 1918 (276) | 1847 (2177) | 1805 (2066) |
Exptl. | 1911 | 1859 | 1841 | 1797 |
