Table 3. Computed Structural and Electronic Parameters of Selected Dinitrogen Intermediates in the Most Stable Configuration.
| [ReIIICl2(N2)(PNP)] | [ReIICl2(N2)(PNP)]− | [ReIICl(N2)(PNP)] | [ReICl(N2)(PNP)]− | 3 | |
|---|---|---|---|---|---|
| dRe–Na (Å) | 1.969 | 1.892 | 1.892 | 1.877 | 1.875 |
| dN–Na (Å) | 1.141 | 1.162 | 1.158 | 1.170 | 1.200 |
| υN–Na (cm–1) | 2105 | 1975 | 1955 | 1935 | 1771 |
| ρReb | 0.36 | 0.24 (0.50) | 0.42 (0.59) | 0.13 | 0.37 (0.91) |
| ρNαb | –0.05 | –0.09 (−0.01) | –0.13 (−0.03) | –0.13 | –0.22 (0.00) |
| ρNβb | –0.08 | –0.28 (0.18) | –0.15 (0.30) | –0.42 | – |
a
Gas phase structures.
b
Calculated NPA charges with natural spin densities in parentheses.