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1 SUPPLEMENTARY INFORMATION From silicon(ii)-based dioxygen activation to adducts of elusive dioxasilirane and cyclic sila-urea stable at room temperature Yun Xiong 1, Shenglai Yao 1, Robert Müller 2, Martin Kaupp 2 and Matthias Driess 1 * 1 Institute of Chemistry: Metalorganics and Inorganic Materials, Technische Universität Berlin, Strasse des 17. Juni 135, Sekr. C2, D Berlin, Germany 2 Institute of Physical and Theoretical Chemistry, Universität Würzburg, Am Hubland, D Würzburg, Germany Contents of the Supplementary Information A. Experimental Section S2 B. Computational Details and Data S11 nature chemistry 1
2 A. Experimental Section Synthesis of Compound 2a: A solution of 1a (0.51 g, 0.82 mmol) in toluene (10 ml) was cooled to - 60 C. The N 2 atmosphere in the flask was exchanged to O 2. After stirring for 5 min the resulted solution was concentrated to about 10 ml and cooled at -20 C for 24 h to afford 2a as colorless crystals (0.40 g, 0.61 mmol, 74 %). M.p. 104 C (decomp.). 1 H NMR ( MHz, [D 8 ] toluene, - 20ºC): δ = 0.56 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 0.83 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 0.84 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 0.97 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.13 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.30 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.37 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.52 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.54 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.62 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.69 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.77 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.53 (s, 3H, CMe), 1.59 (s, 3H, CMe), 1.72 (s, 3H, CMe), 2.83 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 3.13 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 4.16 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 4.28 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 5.78 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 6.16 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 3.15 (s, 1 H; NCCH 2 ), 3.88 (s, 1 H; NCCH 2 ), 5.46 (s, 1 H; γ-ch), ppm (m, br, 6 H; 2,6-iPr 2 C 6 H 3 ). 13 C{ 1 H} NMR ( MHz, [D 8 ] toluene, -20ºC): δ = 10.4, 10.8 (C 2 Me 2 ); (NCHMe 2, NCMe, CHMe 2 ); 50.6, 52.0 (NCHMe 2 ); 84.5 (NCCH 2 ), (γ-c), (NCMe, NCCH 2, 2,6- ipr 2 C 6 H 3, C 2 Me 2 ), ppm (SiC); 29 Si{ 1 H} NMR (79.49 MHz, [D 8 ] toluene, -20ºC): δ = ppm (s); EI-MS: m/z (%). 656 (21 [M + ]), 641 (10 [(M-Me) + ]), 202(100). Elemental analysis calcd (%) for C 40 H 60 N 4 SiO 2 : C 73.12, H 9.20, N 8.53, found: C 72.86, H 8.94, N IR (KBr, cm -1 ): 461 (w), 484 (m), 470 (w), 593 (w), 610 (w), 647 (w), 678 (w), 737 (w), 761 (m), 802 (m), 886 (w), 911 (w), 930 (w), 983 (w), 1043 (w), 1056 (m), 1080 (w), 1107 (w), 1139 (w), 1173 (w), 1193 (w), 1254 (w), 1309 (m), 1356 (s), 1381 (s), 1443 (m), 1466 (m), 1551 (w), 1576 (w), 1630 (m), 1645 (m), 1685 (w), 2866 (m), 2966 (s), 3055 (w). Synthesis of Compound 2b: A solution of 1b (0.47 g, 0.83 mmol) in toluene (15 ml) was cooled to - 60 C. The N 2 atmosphere in the flask was exchanged to O 2. After stirring for 5 min the resulted solution was concentrated to about 8 ml and cooled at -20 C for 24 h to afford 2b as colorless crystals (0.34 g, 0.57 mmol, 69 %). M.p. 81 C (decomp.). 1 H NMR ( MHz, [D 8 ] toluene, -20ºC): δ = 0.33 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 0.34 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 0.97 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.11 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.53 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.67 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.80 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.85 (d, 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.09 (s, 3H, CMe), 1.36 (s, 3H, CMe), 1.52 (s, 3H, CMe), 3.20 (s, 3H, NMe), 3.61 (s, 3H, NMe), 2.71 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 2.88 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 4.21 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 4.29 (sept, 3 J (H,H) = 7 Hz, 1H, CHMe 2 ), 3.18 (s, 1 H; NCCH 2 ), 3.91 (s, 1 H; NCCH 2 ), 5.44 (s, 1 H; γ-ch), ppm (m, br, 6 H; 2,6-iPr 2 C 6 H 3 ). 29 Si{ 1 H} NMR (79.49 MHz, [D 8 ] THF, 25ºC): δ = ppm (s). HR ESI-MS (Ion spray voltage 5kV, flow rate 5μL/min, in THF): m/z: calcd for [M+H] + (C 36 H 53 N 4 SiO 2 ): , found: Elemental analysis calcd (%) for C 36 H 52 N 4 SiO C 7 H 8 ) : C 72.79, H 8.74, N 8.92, found: C 72.46, H 9.13, N IR (KBr, cm -1 ): 462 (w), 474 (w), 493 (w), 552 (w), 566 (w), 584 (w), 600(w), 681 (w), 695 (w), 2 nature chemistry
3 731 (w), 758 (m), 804 (m), 837 (w), 851 (w), 935 (w), 978 (w), 1022 (m), 1046 (w), 1060 (m), 1106 (w), 1135 (w), 1156 (w), 1177 (w), 1197 (w), 1254 (w), 1307 (w), 1319 (w), 1156 (m), 1380 (s), 1442 (s), 1466 (s), 1519 (w), 1544 (w), 1775 (w), 1636 (s), 1694 (w), 2866 (m), 2926 (m), 2963 (s), 3021 (w), 3055 (w), 3106 (w). Synthesis of Compound 3: A solution of 2a (0.43 g, 0.65 mmol) in toluene (10 ml) was allowed to stand at room temperature. After 24 h compound 3 crystallized as colorless crystals (0.31 g, 0.47 mmol, 72 %). M.p. 194 C (decomp.). 1 H NMR ( MHz, [D 2 ] dichloromethane, 25ºC): δ = 0.89 (d, 3 J (H,H) = 7 Hz, 6 H; CHMe 2 ), (m, br., 15 H; CHMe 2 ), (m, br., 9 H; CHMe 2 ), 1.48 (d, br. 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.59 (d, br., 3 J (H,H) = 7 Hz, 3 H; CHMe 2 ), 1.51 (s, 3H, CMe), 2.18 (s, 3H, CMe), 2.24 (s, 3H, CMe), 2.84 (s, 1 H, NCCH 2 ), 3.58 (s, 1 H, NCCH 2 ), (m, br., 1H, CHMe 2 ), (m, br., 1H, CHMe 2 ), 3.74 (sept, 3 J (H,H) = 7 Hz, 2H, CHMe 2 ), (m, br., 1H, CHMe 2 ), (m, br. 1H, CHMe 2 ), 5.38 (s, 1 H; γ-ch), ppm (m, br, 6 H; 2,6-iPr 2 C 6 H 3 ). 13 C{ 1 H} NMR ( MHz, [D 2 ] dichloromethane, 25ºC): δ = 10.3 (C 2 Me 2 ); (NCHMe 2, NCMe, CHMe 2 ); 48.6, 49.5 (NCHMe 2 ); 83.8 (NCCH 2 ), (γ-c), ppm (NCMe, NCCH 2, 2,6-iPr 2 C 6 H 3, C 2 Me 2, SiOC); 29 Si{ 1 H} NMR (79.49 MHz, [D 2 ] dichloromethane, 25ºC): δ = ppm (s); EI-MS: m/z (%). 656 (1 [M + ]), 460 (3 [(M-NHC=O) + ]), 445 (25 [(M-NHC=O-Me) + ]), 196 (49, [NHC=O + ]), 112 (100). Elemental analysis calcd (%) for C 40 H 60 N 4 SiO 2 : C 73.12, H 9.20, N 8.53, found: C 72.88, H 8.84, N IR (KBr, cm -1 ): 408 (w), 433(w), 457 (w), 482 (m), 510 (w), 521 (w), 53) (w), 546 (w), 565 (w), 578 (w), 597 (w), 646 (w), 667 (w), 679 (w), 708 (w, Si- 16 O stretching mode, 698 for Si- 18 O), 716 (w), 733 (w), 758 (m), 765 (m), 803 (m), 882 (w), 912 (w), 929 (m), 977 (w), 1102 (w), 1033 (w), 1045 (w), 1055 (w), 1108 (w), 1153 (m, Si= 16 O stretching mode, 1128 for Si= 18 O), 1179 (m), 1205 (m), 1256 (m), 1309 (m), 1330 (m), 1352 (m), 1378 (s), 1410 (w), 1441 (m), 1466 (m), 1485 (m), 1521 (w), 1553 (w), 1597 (s), 1608 (s, C= 16 O stretching mode, 1583 for Si= 18 O), 1639 (m), 1685 (w), 2865 (m), 2929 (m), 2945 (m), 2971 (s), 3057 (w), 3106 (w). nature chemistry 3
4 %T Wellenzahlen (cm-1) υ (C= 16 O) 1608 cm -1 υ(c= 18 O) 1583 cm -1 υ (Si= 16 O) 1153 cm -1 υ (Si= 18 O) 1128 cm -1 υ (Si- 16 O) 708 cm -1 υ(si- 18 O) 698 cm -1 Figure S0: Comparison of the IR spectra of 3: Without (red) and after 18 O labelling of the SiO 2 subunit (blue) in the range of 650cm -1 to 1650 cm nature chemistry
5 Crystallographic data for 2a Empirical formula C 40 H 60 N 4 O 2 Si Formula weight Temperature 150(2) K Wavelength Å Crystal system Monoclinic Space group P21/n Unit cell dimensions a = (3) Å α= 90. b = (6) Å β= (3). c = (4) Å γ = 90. Volume (18) Å 3 Z 4 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 1432 Crystal size 0.24 x 0.13 x 0.11 mm 3 Theta range for data collection 2.98 to Index ranges -15<=h<=15, -24<=k<=24, -17<=l<=17 Reflections collected Independent reflections 6935 [R(int) = ] Completeness to theta = % Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 6935 / 15 / 439 Goodness-of-fit on F Final R indices [I>2sigma(I)] R1 = , wr2 = R indices (all data) R1 = , wr2 = Largest diff. peak and hole and e.å -3 nature chemistry 5
6 Figure S1. Molecular structure of compound 2a. Thermal ellipsoids are drawn at 50% probability level. Hydrogen atoms are omitted for clarity. Table S1. Selected interatomic distances and angles of compound 2a Interatomic distances (Å ) Angles ( ) Si1-O (2) Si1-O (2) Si1-N (2) Si1-N (2) Si1-C (3) O1-O (3) N1-C (4) N2-C (3) N3-C (3) N3-C (3) N4-C (3) N4-C (3) O1-Si1-O2 54.6(1) O1-Si1-N (1) O2-Si1-N2 95.9(1) O1-Si1-N1 94.8(1) O2-Si1-N (1) N2-Si1-N1 98.5(1) O1-Si1-C (1) O2-Si1-C (1) N2-Si1-C (1) N1-Si1-C (1) O2-O1-Si1 63.1(1) O1-O2-Si1 62.4(1) C2-C (4) C3-C (4) C31-C (4) 6 nature chemistry
7 Crystallographic data for 2b Empirical formula C 36 H 52 N 4 O 2 Si 1/2 toluene Formula weight Temperature 150(2) K Wavelength Å Crystal system Monoclinic Space group P21/n Unit cell dimensions a = (5) Å α= 90. b = (5) Å β= (4). c = (6) Å γ = 90. Volume (2) Å 3 Z 4 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 1404 Crystal size 0.25 x 0.16 x 0.12 mm 3 Theta range for data collection 2.97 to Index ranges -20<=h<=20, -15<=k<=14, -21<=l<=21 Reflections collected Independent reflections 6670 [R(int) = ] Completeness to theta = % Absorption correction None Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 6670 / 92 / 465 Goodness-of-fit on F Final R indices [I>2sigma(I)] R1 = , wr2 = R indices (all data) R1 = , wr2 = Largest diff. peak and hole and e.å -3 nature chemistry 7
8 Figure S2. Molecular structure of compound 2b. Thermal ellipsoids are drawn at 50% probability level. Hydrogen atoms are omitted for clarity. Table S2. Selected interatomic distances and angles of compound 2b Interatomic distances (Å ) Angles ( ) Si1-O (2) Si1-O (2) Si1-N (2) Si1-N (2) Si1-C (3) O1-O (3) N1-C (3) C1-C (4) N2-C (3) C2-C (4) N3-C (3) N3-C (4) O1-Si1-O2 53.4(1) O1-Si1-N1 96.7(1) O2-Si1-N (1) O1-Si1-N (1) O2-Si1-N2 96.1(1) N1-Si1-N2 98.8(1) O1-Si1-C (1) O2-Si1-C (1) N1-Si1-C (1) N2-Si1-C (1) O2-O1-Si1 64.1(1) O1-O2-Si1 62.5(1) C3-C (4) N4-C (3) N4-C (4) C31-C (4) 8 nature chemistry
9 Crystallographic data for 3 Empirical formula C 40 H 60 N 4 O 2 Si Formula weight Temperature 150(2) K Wavelength Å Crystal system Monoclinic Space group p21/n Unit cell dimensions a = (3) Å = 90. b = (6) Å = (3). c = (6) Å = 90. Volume (2) Å 3 Z 4 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 1432 Crystal size 0.25 x 0.23 x 0.19 mm 3 Theta range for data collection 3.06 to Index ranges -14<=h<=14, -19<=k<=14, -23<=l<=23 Reflections collected Independent reflections 6800 [R(int) = ] Completeness to theta = % Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 6800 / 97 / 469 Goodness-of-fit on F Final R indices [I>2sigma(I)] R1 = , wr2 = R indices (all data) R1 = , wr2 = Largest diff. peak and hole and e.å -3 nature chemistry 9
10 Figure S3. Molecular structure of compound 3. Thermal ellipsoids are drawn at 50% probability level. Hydrogen atoms are omitted for clarity. Table S3. Selected interatomic distances and angles of compound 3 Interatomic distances (Å) Angles ( ) Si1-O (2) Si1-O (2) Si1-N (2) Si1-N (2) O2-C (3) N1-C (3) N2-C (3) N3-C (3) N4-C (3) C2-C (4) C3-C (4) C31-C (4) O1-Si1-O (9) O1-Si1-N (1) O2-Si1-N2 98.5(1) O1-Si1-N (1) O2-Si1-N (1) N2-Si1-N (1) C30-O2-Si (2) C2-N1-Si (2) C6-N1-Si (2) C4-N2-Si (2) N1-C2-C (2) C4-C3-C (2) C3-C4-N (2) O2-C30-N (2) O2-C30-N (3) 10 nature chemistry
11 B. Computational Details and Data All structure optimizations used the gradient-corrected BP86 1,2 functional in conjunction with the resolution-of-identity 3 (RI) approximation and TZVP 4 orbital and auxiliary basis sets. All optimizations were done with the Turbomole program, version Computed dissociation and reaction energies are based on molecular energies obtained by single-point calculations at B3LYP 6,7 /TZVPP 8 level of theory. Figure S4 shows the model structures 2, 3 and 4 which have additionally been considered for our calculations. To get more detailed insight into the electronic structure of all compounds under consideration, additional single-point calculations with the Gaussian98 program, Revision A.9, 9 were carried out. Charges from natural population analysis (NPA) 10 together with Wiberg bond indices 11 were obtained at the B3LYP/TZVP level. In particular, at this level we also examined 3, 4, 5 and 6 within the framework of natural resonance theory (NRT) 10. Additional B3LYP/TZVPP single-point calculations were used to analyze the electron localization function (ELF) 12 for the model structures 2, 3, 4 as well as H 2 Si=O 6 and (H 2 N) 2 Si=O 5. NBO, NPA and NRT analyses were done with the NBO 5.0 program 13. ELF analyses used the ToPMoD program package 14. Figure S4 shows the model structures 2, 3 and 4 (reduced substituent sets). ELF isosurface plots (isovalue = 0.82) are given in Figure S5 for 4, 5, 6 and in Figure S6 for 2 and 3. NPA and Wiberg bond indices for all models considered are listed in Table S4. Table S5 lists bond orders obtained from NRT analyses (NRT bond orders) of 3, 4, 5 and 6. Relevant bond lengths from optimized structures as well as related experimental data are summarized in Table S6. Figure S8 provides the leading resonance structures obtained with NRT for silanones of increasing complexity. It is clear that the number of relevant resonance structures increases dramatically from the simple silaformaldehyde 6 via the simple sila-urea 5 to the cyclic sila-urea 4. The increase in complexity continues for 3. In this case, the result of the NRT analyses depends appreciably on the chosen starting resonance structure. The available computational resources did not permit a completely converged NRT picture for 3 in its entirety. Therefore, the results for 3 (cf. Table S5) are an average over three NRT runs with different starting structures. Due to memory limitations in case of 3, we had to restrict the basis sets in the NRT analyses to SVP (TZVP basis sets gave very small changes for the smaller model systems). Figures S5 and S6 give ELF isosurface plots for various systems, allowing graphical bonding analyses. S7 shows how the reorganisation energy of a hypothetical free siladioxirane after removal of the NHC ligand has been obtained computationally. nature chemistry 11
12 Figure S4. Model systems 2, 3 and 4. a) b) c) Figure S5. ELF = 0.82 isosurface plots for H 2 SiO 6, (H 2 N) 2 SiO 5 and 4 (B3LYP/TZVPP//RI- BP86/TZVP) Figure S6. ELF = 0.82 isosurface plots for 2 and 3 (B3LYP/TZVPP//RI-BP86/TZVP) nature chemistry
13 Figure S7. Reaction scheme for the reorganization of a hypothetical NHC-free dioxasilirane to a square-pyramidal intermediate and subsequent coordination of the NHC ligand (B3LYP/TZVPP//RI- BP86/TZVP). All energies are in kj/mol. R = 2,6- i Pr 2 C 6 H 3. R = i Pr. Table S4. Selected NPA atomic charges and Wiberg bond indices computed at B3LYP/TZVP level of theory. Compound Wiberg bond indices NPA atomic charges H 2 Si=O Si-O 1.45 Si 1.53 (6) O (H 2 N) 2 Si=O Si-O 1.31 Si 2.15 (5) Si-N O Si-N N N Si-O 1.29 Si 2.23 Si-N O Si-N N N Si-O 1.31 Si 2.17 Si-N O Si-N N N Si-O Si 2.33 Si-O O Si-N O Si-N N O2-C 1.23 N Si-O Si 2.25 Si-O O Si-N O Si-N N O2-C 1.24 N Si-O Si 2.13 Si-O O Si-N O Si-N N N Si-O Si 2.07 Si-O O Si-N O Si-N N N nature chemistry 13
14 Table S5. NRT bond orders (B3LYP/SVP) a Compound Natural Bond Order Total Covalent Ionic H 2 Si=O (6) (41.14 %) (58.87 %) (H 2 N) 2 Si=O (5) (35.00 %) (65.01 %) (31.90 %) (68.10 %) 3 b (25.43 %) (74.57 %) a Covalent and ionic contributions to the total bond order in percent are given in parentheses. b Averaged values over three analyses with different starting NRT resonance structures. Table S6. Selected bond lengths (RI-BP86/TZVP) a Compound Bond r [Å] H 2 Si=O Si-O (H 2 N) 2 Si=O Si-O Si-N Si-N Si-O Si-N Si-N Si-O Si-N Si-N Si-O (1.532) Si-O (1.727) Si-N (1.732) Si-N (1.744) O2-C (1.294) 2 Si-O (1.693) Si-O (1.682) Si-N (1.767) Si-N (1.799) O1-O (1.547) a Crystal structure data of 3 and 2a are given in parentheses. 14 nature chemistry
15 Figure S8. NRT resonance structures and their relative weighting for a) H 2 SiO 6 b) (H 2 N) 2 SiO 5 and c) model structure 4 (B3LYP/SVP//RI-BP86/TZVP). Only resonance structures above 1% weight are shown. a) b) c) nature chemistry 15
16 C. References 1 A. D. Becke, Phys. Rev. A 1988, 38, J. P. Perdew, Phys. Rev. B 1986, 33, K. Eichkorn, O.Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Let. 1989, 162, ; b) 6 A. D. Becke, J. Chem. Phys. 1993, 98, C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Letters 1998, 294, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, See for instance: A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, K. B. Wiberg Tetrahedron 1968, 24, a) A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, ; b) A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. Int. Ed. 1997, 36, ; Angew. Chem. 1997, 109, E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001; 14 a) Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B.; Paris, TopMod package, 1997; b) Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computers and Chemistry 1999, 23, nature chemistry
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