Supporting Information. 4-Pyridylnitrene and 2-pyrazinylcarbene
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1 Supporting Information for 4-Pyridylnitrene and 2-pyrazinylcarbene Curt Wentrup*, Ales Reisinger and David Kvaskoff Address: School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Qld 4072, Australia Curt Wentrup* - wentrup@uq.edu.au * Corresponding author Additional matrix IR spectra of 18, 24, and their photolysis products, calculated IR spectra of 20, 26 and 27, and computational details Contents: Figure S1 Ar matrix IR spectrum of 1,2,3-triazolo[1,5-a]pyrazine 24 S2 Figure S2 Ar matrix IR spectrum of 4-azidopyridine 18 S3 Figure S3 IR-difference spectrum showing 20 and azide 18 S3 Figure S4 Temporal evolution of photolysis of 4-azidopyridine 18 S4 Figure S5 IR-difference spectrum resulting from the 254 nm-photolysis of 20 to 27. S5 Figure S6 Calculated IR spectra of two E-conformers of N-(isocyanovinyl)ketenimine 27 S6 Figure S7 Calculated IR spectra of two Z-conformers of N-(isocyanovinyl)ketenimine 27 S7 Figure S8 Calculated IR spectra of two s-e-conformers of ethinylimino-nitrile ylide 26 S8 Figure S9 Calculated IR spectra of two s-z-conformers of ethinylimino-nitrile ylide 26 S9 Computational method, Cartesian coordinates, energies and harmonic vibrations S9 References S20 S1
2 Figure S1: IR spectrum of 1,2,3-triazolo[1,5-a]pyrazine (24) matrix isolated in Ar at 7 K. S2
3 Figure S2: IR spectrum of 4-azidopyridine (18) matrix isolated in Ar at 7 K. Abscissa in cm 1. Figure S3: Top: IR-difference spectrum showing 20 (positive peaks) formed on photolysis of 18 (negative peaks) (broadband, 1 min; compare Figure 2). Middle: calculated IR spectrum of 20 (B3LYP/6-3G* with wavenumbers scaled by ). Bottom: matrix IR spectrum of azide 18 (cf. Figure S2). S3
4 Figure S4: Evolution of the IR spectrum of 4-azidopyridine (18, A), matrix isolated in Ar at 7 K, upon photolysis at 290 nm (15 min intervals). The initial spectrum at the bottom is due to 4-azidopyridine (18, A). B = 20. C = 27. A peak at 2340 cm 1 is due to CO 2. Abscissa in cm 1. S4
5 Figure S5: IR-difference spectrum resulting from the 254 nm-photolysis of 20 (negative peak at 1872 cm 1 ) to 27 (positive peaks at and 2120 cm 1 ). S5
6 Figure S6: Calculated IR spectra of two E-conformers of N-(isocyanovinyl)ketenimine (27) at the B3LYP/6-31G* level. S6
7 Figure S7: Calculated IR spectra of two Z-conformers of N-(isocyanovinyl)ketenimine (27) at the B3LYP/6-31G* level. S7
8 Figure S8: Calculated IR spectra of two s-e-conformers of ethynylimino-nitrile ylide 26 at the B3LYP/6-31G* level. S8
9 Figure S9: Calculated IR spectra of two s-z-conformers of ethynylimino-nitrile ylide 26 at the B3LYP/6-31G* level. Computational method All calculations were carried out at the B3LYP/6-31G* level using the Gaussian 09 program package [1]. Calculated wavenumbers were scaled by a factor of [2]. S9
10 Ketenimine 20 B3LYP/6-31G*; Gaussian 09, Revision A.02 Point group: C1 State= 1-A HF= Hartree Zero-point correction= (Hartree/Particle) Sum of electronic and zero-point Energies= Hartree Atom type Coordinates (angstroms): X Y Z N C C N C C C H H H H S10
11 Vibrational frequencies (scaled by ): ModeNr. Symmetry Wavenumber Abs.Int. Rel.Int. 1 A A A A A A A A A A A A A A A A A A A A A A A A A A A S11
12 (s-z,z)-27 B3LYP/6-31G*; Gaussian 09, Revision A.02 Point group: C1 State= 1-A HF= Hartree Zero-point correction= (Hartree/Particle) Sum of electronic and zero-point Energies= Hartree Atom type Coordinates (angstroms): X Y Z N C C N C C C H H H H S12
13 Vibrational frequencies (scaled by ): ModeNr. Symmetry Wavenumber Abs.Int. Rel.Int. 1 A A A A A A A A A A A A A A A A A A A A A A A A A A A S13
14 (s-e,z)-27 B3LYP/6-31G*; Gaussian 09, Revision A.02 Point group: C1 State= 1-A HF= Hartree Zero-point correction= (Hartree/Particle) Sum of electronic and zero-point Energies= Hartree Atom type Coordinates (angstroms): X Y Z N C C N C C C H H H H S14
15 Vibrational frequencies (scaled by ): ModeNr. Symmetry Wavenumber Abs.Int. Rel.Int. 1 A A A A A A A A A A A A A A A A A A A A A A A A A A A S15
16 (s-z,e)-27 B3LYP/6-31G*; Gaussian 09, Revision A.02 Point group: C1 State= 1-A HF= Hartree Zero-point correction= (Hartree/Particle) Sum of electronic and zero-point Energies= Hartree Atom type Coordinates (angstroms): X Y Z N C C N C C C H H H H S16
17 Vibrational frequencies (scaled by ): ModeNr. Symmetry Wavenumber Abs.Int. Rel.Int. 1 A A A A A A A A A A A A A A A A A A A A A A A A A A A S17
18 (s-e,e)-27 B3LYP/6-31G*; Gaussian 09, Revision A.02 Point group: C1 State= 1-A HF= Hartree Zero-point correction= (Hartree/Particle) Sum of electronic and zero-point Energies= Hartree Atom type Coordinates (angstroms): X Y Z N C C N C C C H H H H S18
19 Vibrational frequencies (scaled by ): ModeNr. Symmetry Wavenumber Abs.Int. Rel.Int. 1 A A A A A A A A A A A A A A A A A A A A A A A A A A A S19
20 References 1. Gaussian 09, Revision A.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, Wong, M. W. Chem. Phys. Lett. 1996, 256, S20
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