Infrared Spectra and Electronic Structure Calculations for the
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1 Supporting information: ic k Infrared Spectra and Electronic Structure Calculations for the NUN(NN) 1-5 and NU(NN) 1-6 Complexes in Solid Argon Lester Andrews,*Xuefeng Wang, and Yu Gong Department of Chemistry, Box , University of Virginia, Charlottesville, Virginia USA; Chemistry Department, Tongji University, Shanghai , China Bess Vlaisavljevich and Laura Gagliardi Department of Chemistry, University of Minnesota and Supercomputing Institute, 207 Pleasant St. SE, Minneapolis, Minnesota USA ABSTRACT: Reactions of laser-ablated U atoms with N 2 molecules during codeposition in excess argon at 4 K gave intense NUN and weaker UN absorptions. Annealing increased progressions of new absorptions for the NUN(NN) 1,2,3,4,5 and NU(NN) 1,2,3,4,5,6 terminal uranium nitride complexes. Small matrix shifts are observed when the secondary coordination layers around the primary NUN(NN) 1,2,3,4,5 and NU(NN) 1,2,3,4,5,6 complexes are changed from argon to nitrogen. Electronic structure, energy and frequency calculations provide support for the identification of these complexes, and characterization of the N U N and U N core molecules as terminal uranium nitrides with full triple bonds. 1
2 Experimental and Computational Methods Laser-ablated U atoms were reacted with N 2 in excess argon or during condensation at 4 K using methods described in our previous papers. 1-4 The Nd:YAG laser fundamental (1064 nm, 10Hz repetition rate with 10 ns pulse width) was focused onto a rotating uranium target (Oak Ridge National Laboratory, high purity, depleted of 235 U). The uranium target was filed to remove oxide coating and immediately placed in the vacuum chamber. Isotopically scrambled dinitrogen was prepared by tesla coil discharge of 14 N 2 and 15 N 2 (Cambridge Isotopic Labs, 98+%) for 20 min at torr pressure in a pyrex bulb with a stainless steel valve. FTIR spectra were recorded at 0.5 cm -1 resolution on a Nicolet 750 with 0.1 cm -1 accuracy using an HgCdTe range B detector. Quantum chemical calculations were done using the hybrid B3LYP and pure BPW91 density functionals and the G(3df) basis for N and the SDD pseudopotential (ECP60MWB) for the U [32 electron core] and optimized (14s13p10d8f5g) [10s7p5d4f3g] gaussian valence basis set with the ECP60MWB as performed previously with the Gaussian 09 program system. 5-9 Additional PBE density functional and wave function based calculations were done using CASSCF/CASPT2 and the ANO-RCC-VTZP basis in order to describe the multiconfigurational nature of UN and its complexes using methods described previously with the MOLCAS software. 1,10,11,1213,14 We have computed CASPT2 energies for the U + NN reaction and spin-orbit coupling (SOC) effects were added a posteriori using the restricted active space state interaction (RASSI) approach to couple low lying excited states This was done for 2
3 both U and UN. We have not added a SOC correction to NUN, N 2, or N since we anticipate these will be small. The MP2 energy for N 2 was used, and a (3,3) active space was employed for the N atom. At the level of theory we employed, SOC lowered the energy of the U atom by kcal/mol, and the effect on UN was less kcal/mol. Mayer bond orders were calculated in order to compare the effect of NN ligands on UN and NUN. 18,19 References (1) Hunt, R. D.; Andrews, L. J. Chem. Phys. 1993, 98, (UO, UO 2 and UO 3 ). (2) Wang, X. F.; Andrews, L.; Vlaisavljevich, B.; Gagliardi, L. Inorg. Chem. 2011, 50, (NUNH). (3) Andrews, L. Chem. Soc. Rev. 2004, 33, and references therein. (4) Andrews, L.; Cho, H.-G. Organometallics 2006, 25, and references therein. (5) Gaussian 09, Revision A.1, 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,
4 (6) (a) Becke, A. D. Density Functional Thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, (b) Lee, C.; Yang, Y.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. B 1988, 37, (7) Becke, A. D. Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals. J. Chem. Phys. 1997, 107, and references therein. (8) Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. J. Chem. Phys. 1984, 80, (9) Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. Energy adjusted pseudopotentials for actinides. Parameter sets and test calculations for thorium and thorium monoxide. J. Chem. Phys. 1994, 100, (10) Roos, B. O. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations, Ch. 69, p. 399, in Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry II (Ed. K. P. Lawley), John Wiley & Sons Ltd. (1987). (11) Andersson, K.; Malmqvist, P.-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, (12) Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, (13) (a) Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108,
5 (14) (a) Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A, 2005, 109, (ANO-RCC-VTZP basis). (b) Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comp. Mater. Sci., 2003, 28, (MOLCAS). (15) Malmqvist, P.-Å.; Roos, B. O. Chem. Phys. Lett. 1989, 155, (16) Malmqvist, P.-Å.; Roos, B. O.; Schimmelpfennig, B. Chem. Phys. Lett. 2002, 357, (17) (a) Roos, B. O.; Malmqvist, P.-Å. Phys. Chem. Chem. Phys. 2004, 6, (18) Mayer, I. Chem. Phys. Lett. 1983, 97, (19) Bridgeman, A. J.; Cavigliasso, G.; Ireland, L. R.; Rothery, J. J. Chem. Soc., Dalton Trans. 2001,
6 Figure S1. Infrared spectra of the major laser ablated uranium and nitrogen reaction products upon co-deposition in argon at 4 K. (a) U and 14 N 2 (2.5 %) co-deposited in argon for 60 min, (b) after > 220 nm irradiation for 20 min, (c) after annealing to 20 K, (d) after annealing to 30 K, (e) after annealing to 35 K, and (f) after annealing to 40 K. The U 2 N 3 assignment is taken from ref. 9 in the paper and will be discussed in a later publication. The NU(NN) x (x = 6) band is at cm -1. Optimized coordinates and total energies with M06/SDD/6-311+G(3df) 6
7 NUN U N N total energy= (hartree)(zero-point energy correction) NUN(NN) U N N N N total energy= (hartree)(zero-point energy correction) NUN(NN) 2 U N N N N N N total energy= (hartree)(zero-point energy correction) 7
8 NUN(NN) 3 U N N N N N N N N total energy= (hartree)(zero-point energy correction) NUN(NN) 4 U N N N N N N N N N N total energy= (hartree)(zero-point energy correction) 8
9 NUN(NN) 5 U N N N N N N N N N N N N total energy= (hartree)(zero-point energy correction) NUN(NN) 6 U N N N N N N N N N N N N N N total energy= (hartree)(zero-point energy correction) Cartesian coordinates for the SI for B3LYP/SDD/6-311+G(2df,p) NUNN U N
10 N N NU(NN) 2 U N N N N N NU(NN) 3 U N N N N N N N NU(NN) 4 U N N N N N N N N N NU(NN) 5 U N N N N N N N N N N N NU(NN) 6 U N N
11 N N N N N N N N N N N NU(NN) 7 U N N N N N N N N N N N N N N N The <s 2 > values with B3LYP for the quartets are (ideal=3.75): NUNN: NUNN 2 : NUNN 3 : NUNN 4 : NUNN 5 : NUNN 6 : NUNN 7 :
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