Pericyclic Rearrangements of N-Heterocyclic Carbenes of Indazole to Substituted 9-Aminoacridines
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1 Pericyclic Rearrangements of N-Heterocyclic Carbenes of Indazole to Substituted 9-Aminoacridines Zong Guan, Sascha Wiechmann, Martin Drafz, Eike Hübner, and Andreas Schmidt* Clausthal University of Technology, Institute of Organic Chemistry, Leibnizstrasse 6, D Clausthal-Zellerfeld, Germany Calculations S2- S12 S1
2 Calculations All density-functional theory (DFT)-calculations were carried out by using the Jaguar software running on Linux el5 SMP (x86_64) on two AMD Phenom II X6 1090T processor workstations (Beowulf-cluster) parallelized with OpenMPI MM2 optimized structures were used as starting geometries. Complete geometry optimizations were carried out on the implemented LACVP* (Hay-Wadt effective core potential (ECP) basis on heavy atoms, N31G6* for all other atoms) basis set and with the B3LYP density functional. All calculated structures were proven to be true minima or first order saddle points by the absence of imaginary frequencies or occurrence of one imaginary frequency, respectively. Plots were obtained using Maestro , the graphical interface of Jaguar. Thermodynamic corrections were estimated from unscaled frequencies, using standard formulae in the ideal gas harmonic oscillator approximation as implemented in Jaguar, and refer to a standard state of K and 1 mol/dm³ concentration. Charges were obtained using the natural atomic orbital and natural bond orbital analysis which is included in Jaguar NBO Figure 1. Energy profile of the rearrangement of 12A to 13a. 1. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001); S2
3 Reactant: SCF-Energy: , total Gibbs free energy (Htot-T*S): S3
4 C C C C C C N N C C C C C C C C H H H H H H H H H H H H S4
5 TS1 SCF-Energy: , total Gibbs free energy (Htot-T*S): N N C C C C C C C C C C C C C C H H H H H H H H H H H H S5
6 Intermediate 1, trans SCF-Energy: , total Gibbs free energy (Htot-T*S): N N C C C C C C C C C C C C C C H H H H H H H H H H H H S6
7 TS2 SCF-Energy: , total Gibbs free energy (Htot-T*S): C N C C C C C C C N C C C C C C H H H H H H H H H H H H S 9 S7
8 Intermediate 1, cis SCF-Energy: , total Gibbs free energy (Htot-T*S): C C C C C C N C N C C C C C C C H H H H H H H H H H H H S8
9 TS3 SCF-Energy: , total Gibbs free energy (Htot-T*S): C C C C C C N C N C C C C C C C H H H H H H H H H H H H S9
10 Intermediate 2 SCF-Energy: , total Gibbs free energy (Htot-T*S): C C C C C C N C C C C C C C N H C H H H H H H H H H H H S10
11 TS4 SCF-Energy: , total Gibbs free energy (Htot-T*S): N H C C C C N C C C C C C C C C C H H H H H H H H H H H S11
12 Product 9a SCF-Energy: , total Gibbs free energy (Htot-T*S): C C C C C C N C C C C C C C C N H H H H H H H H H H H H S12
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