Bifunctional Water Activation for Catalytic Hydration of Organonitriles
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1 Supporting Information (16 pages including the cover page) Bifunctional Water Activation for Catalytic Hydration of Organonitriles Prosenjit Daw, Arup Sinha, S. M. Wahidur Rahaman, Shrabani Dinda and Jitendra K. Bera* Department of Chemistry Indian Institute of Technology Kanpur Kanpur , India Table S1. Important bond distances and bong angles for 1. Computational details Table S2 S9. Atomic coordinates of the intermediates A G and the transition state TS-CD References S2 S3 S4-S15 S16 S1
2 Table S1. Important bond distances and bong angles for 1. Bond Length (Å) Rh1 C (6) N2 C (7) Rh1 C (6) C22 N (7) Rh1 C (6) N4 C (7) Rh1 C (7) N4 C (7) Rh1 C (6) N4 C (7) Rh1 Br (8) N3 C (7) Rh1 H N3 C (7) C27 N (7) N3 C (7) C27 N (7) C1 C (10) C2 C (9) Bond Angle ( ) C33 Rh1 Br (15) C33 Rh1 C1 91.9(2) C33 Rh1 C2 87.8(2) C33 Rh1 C (2) C33 Rh1 C (2) N4 C33 N (4) N3 C33 Rh (4) C33 N3 C (4) C33 N4 C (4) C33 N3 C (5) S2
3 Computational details Full geometry optimization and frequency calculations were performed at the gradient-corrected DFT level using the three parameter fit of the exchange-correlation potential suggested by Becke, in conjunction with the correlation functional suggested by Lee, Yang, and Parr (B3LYP) 1 as implemented in Gaussian The structures reported are either minima (number of imaginary frequency = 0) or transition state (number of imaginary frequency = 1) on the potential energy surface. The double-ζ basis set of Hay and Wadt (LanL2DZ) with effective core potential (ECP) 3 was used for the Rh. The ligand atoms H, C, N and O atoms were described using the 6-31G(d,p) basis sets. 4 Solvent effects were accounted using acetronitrile (ε = 36.64) taking optimized geometries from gas phase calculations with a polarisable continuum model (PCM). 5 S3
4 Intermediate A Energy = Hartee (in acetrolitrile) Table S2. XYZ coordinates of the intermediate A. Atom X Y Z Rh C H N C H N C C H N C C N C H C C H C H C C C H C H C H H C H S4
5 H C H H C H H C H C H H H H H N C C H H H Intermediate B Energy = Hartee (in acetrolitrile) Table S3. XYZ coordinates of the intermediate B. Atom X Y Z Rh C H N C H N C C H N C S5
6 C N C H C C H C H C C C H C H C H H C H H C H H C H H C H C H H H H H N H O H C C H H H S6
7 Intermediate C Energy = Hartee (in acetrolitrile) Table S4. XYZ coordinates of the intermediate C. Atom X Y Z Rh C H N C H N C C H N C C N C H C C H C H C C C H C H C H H C H S7
8 H C H H C H H C H C H H H H H N C C H H H H O H Transition State TS-CD Energy = Hartee (in acetrolitrile) Table S5. XYZ coordinates of the TS-CD. Atom X Y Z Rh C H N C H N S8
9 C C H N C C N C H C C H C H C C C H C H C H H C H H C H H C H H C H C H H H H H N C C H H H O H H S9
10 Intermediate D Energy = Hartee (in acetrolitrile) Table S6. XYZ coordinates of the intermediate D. Atom X Y Z Rh C H N C H N C C H N C C N C H C C H C H C C C H C H S10
11 C H H C H H C H H C H H C H C H H H H H N C O H C H H H H Intermediate E Energy = Hartee (in acetrolitrile) Table S7. XYZ coordinates of the intermediate E. Atom X Y Z Rh C H S11
12 N C H N C C H N C C N C H C C H C H C C C H C H C H H C H H C H H C H H C H C H H H H H N C O H H C H H H S12
13 Intermediate F Energy = Hartee (in acetrolitrile) Table S8. XYZ coordinates of the intermediate F. Atom X Y Z Rh C H N C H N C C H N C C N C H C C H C H C C C H C H C H H C S13
14 H H C H H C H H C H C H H H H H N C C H H H O H H Intermediate G Energy = Hartee (in acetrolitrile) Table S9. XYZ coordinates of the intermediate G. Atom X Y Z Rh C H N C S14
15 H N C C H N C C N C H C C H C H C C C H C H C H H C H H C H H C H H C H C H H H H H C C H H H O N H H S15
16 References (1) (a) Becke, A. D. J. Chem. Phys. 1993, 98, (b) Lee, C.; Yang, W.; Parr, R. G.; Phys. Rev. B 1998, 37, 785. (2) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Gaussian, Inc.: Pittsburgh, PA, (3) (a) Hay, P. J.; Wadt, W. R.; J. Chem. Phys. 1985, 82, 270. (b) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284. (c) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299. (4) (a) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939. (b) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, (5) (a) Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, (b) Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, S16
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