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. Author manuscript; available in PMC: 2020 May 29.
Published in final edited form as: J Am Chem Soc. 2019 May 14;141(21):8550–8556. doi: 10.1021/jacs.9b02288

Table 2.

Calculated Parameters for 2 and Adducts

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