. Author manuscript; available in PMC: 2012 Jun 29.

Published in final edited form as: J Am Chem Soc. 2011 Jun 3;133(25):9923–9931. doi: 10.1021/ja2031294

Table 3.

Bond distances and Pauling bond orders in the ground state and transition state structures of TcUP-catalyzed reaction

Bond	Bond distance in ground state (Å)	Bond distance in transition state (Å)	Bond order in ground state^a	Bond order in transition state^a
1′-C – 1-N	1.47	2.10	1.00	0.35
1′-C – O(As)		2.30	–	0.25
1′-C – 4′-O	1.41	1.31	1.07	1.49
1′-C – 2′-C	1.55	1.53	0.98	1.03
1′-C – 1′-H	1.09	1.04	1.00	1.18
2′-C – 2′-H	1.09	1.10	1.00	0.98
4′-C – 4′-O	1.45	1.48	0.97	0.92
5′-C – 5′-O	1.41	1.42	1.07	1.03
4′-C – 5′-C	1.53	1.52	1.03	1.07
1-N – 2-C	1.40	1.37	1.27	1.40
1-N – 6-C	1.38	1.36	1.35	1.44
3-N – 2-C	1.38	1.39	1.35	1.31
3-N – 4-C	1.41	1.41	1.22	1.22

Bond orders > 1 were calculated according to eq 10, while those < 1, according to eq 11.