Table 2.
compound | N-N (Å) |
ΔνNN(cm−1) | HOMO (eV) |
ΔH(ΔνE-H) (kcal/mol) |
NBO Re (e−) |
NBO Nα (e−) |
NBO Nβ (e−) |
Wiberg B.I. Re-N |
Wiberg B.I. N-N |
---|---|---|---|---|---|---|---|---|---|
2 | 1.132 | −4.753 | −1.672 | 0.066 | −0.234 | 1.12 | 2.44 | ||
2-C6H5SH | 1.135 | −25 | −4.811 | −2.5 | −1.644 | 0.072 | −0.265 | 1.15 | 2.40 |
2-C6H5NH2 | 1.135 | −18 | −4.808 | −1.4 | −1.649 | 0.072 | −0.270 | 1.15 | 2.40 |
2-imidazole | 1.139 | −44 | −4.945 | −4.7 | −1.624 | 0.077 | −0.302 | 1.18 | 2.36 |
2-H2O | 1.138 | −38 | −4.899 | −4.2 | −1.629 | 0.074 | −0.300 | 1.18 | 2.37 |
2-C6H5OH | 1.140 | −52 | −4.964 | −6.2 | −1.612 | 0.083 | −0.320 | 1.20 | 2.34 |
2-C6H5OH’ | 1.131 | +9 | −4.888 | −5.8 | −1.658 | 0.691 | −0.223 | 1.12 | 2.45 |
2-C6H5OH linear | 1.137 | −25 | −4.957 | −5.1 | −1.622 | 0.087 | −0.317 | 1.19 | 2.36 |
2-catechol | 1.141 | −57 | −4.984 | −8.2 | −1.604 | 0.086 | −0.325 | 1.21 | 2.33 |
2-imidazoIium | 1.148 | −104 | −5.486 | −9.3 | −1.572 | 0.086 | −0.365 | 1.26 | 2.27 |
2-CF3C5H4NH+ | 1.151 | −138 | −5.597 | −10.6 | −1.545 | 0.089 | −0.384 | 1.30 | 2.22 |
2-BF3 | 1.174 | −188 | −5.654 | −1.386 | 0.132 | −0.411 | 1.51 | 1.95 |