Corannulene and its complex with water: A tiny. cup of water
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Electronic Supplementary Tables for: Corannulene and its complex with water: A tiny cup of water Cristobal Perez 1,2, Amanda L. Steber 1,2, Anouk M. Rijs 3, Berhane Temelso 4, George C. Shields 4, Juan Carlos Lopez 5, Zbigniew Kisiel 6, Melanie Schnell 1,2 April 10, Max-Planck-Institut für Struktur und Dynamik der Materie at the Center for Free-Electron Laser Science, Luruper Chaussee 149, D Hamburg, Germany 2 The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D Hamburg, Germany 3 Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7-c, 6525 ED Nijmegen, The Netherlands 4 Department of Chemistry, Furman University, Greenville, South Carolina 29613, U.S.A 5 Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, Valladolid, Spain 6 Institute of Physics, Polish Academy of Scienecs, Warsawa, Poland 1
2 Table of Contents Table S1: Table S2: Table S3: Table S4: Table S5: Table S6: Table S7: Table S8: Measured rotational transition frequencies (MHz) for the parent species of corannulene and obs.-calc. differences (MHz) resulting from a weighted symmetric rotor fit. Measured rotational transition frequencies for the 13 C o (substituted outer carbon atom) species of corannulene and obs.-calc. differences (all in MHz) resulting from an asymmetric rotor fit. Measured rotational transition frequencies (MHz) for the 13 C i (substituted middle carbon atom) species of corannulene and obs.-calc. differences (all in MHz) resulting from an asymmetric rotor fit. Measured rotational transition frequencies for the 13 C i (substituted inner carbon atom) species of corannulene and obs.-calc. differences (all in MHz) resulting from an asymmetric rotor fit. The results of fitting the r 0 geometry of corannulene with the STRFIT program. Observed rotational transition frequencies (MHz) for the two tunneling components, m=0 and m=1, of the corannulene-water complex C 20 H 10 -H 2 O. Spectroscopic and molecular parameters obtained from a global analysis (including both tunneling components) of the spectrum of the observed corannulene-water cluster, C 20 H 10 -H 2 O-in and comparison with quantum chemistry calculations. Spectroscopic and molecular parameters obtained when the two tunneling components m = 0 and m = 1 are fit separately, including results using the pseudoatomic model. Table S9: MP2/ G(d,p) optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 -H 2 O- in and C 20 H 10 -H 2 O-out. Table S10: RI-MP2/ G(d,p) optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 - H 2 O-in and C 20 H 10 -H 2 O-out. Table S11: RI-MP2/aug-cc-pVDZ optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 - H 2 O-in and C 20 H 10 -H 2 O-out. Table S12: RI-MP2/aug-cc-pVTZ optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 -H 2 O- in and C 20 H 10 -H 2 O-out. Figure S1: The variation of binding energy and of dipole moment components for C 20 H 10 -H 2 O- in on rotation of the water molecule around its C 2 axis. 2
3 Table S1: Measured rotational transition frequencies (MHz) for the parent species of corannulene and obs.-calc. differences (MHz) resulting from a weighted symmetric rotor fit. J K a J K a ν obs ν obs ν calc δν a This work F.J.Lovas, et al., JACS 127, (2005) a Estimated frequency measurement uncertainty (MHz). rms = 2.62 khz 3
4 Table S2: Measured rotational transition frequencies for the 13 C o (substituted outer carbon atom) species of corannulene and obs.-calc. differences (all in MHz) resulting from an asymmetric rotor fit. J K a K c J K a K c ν obs ν obs ν calc a a a a a a a a a a a a a a a a a a a a rms = 4.69 khz a Blended line, fitted to the average of the calculated frequencies. 4
5 Table S3: Measured rotational transition frequencies (MHz) for the 13 C m (substituted middle carbon atom) species of corannulene and obs.-calc. differences (all in MHz) resulting from an asymmetric rotor fit. J K a K c J K a K c ν obs ν obs ν calc a a a a a a a a a a a a a a a a a a a a a a rms = 6.50 khz a Blended line, fitted to the average of the calculated frequencies. 5
6 Table S4: Measured rotational transition frequencies for the 13 C m (substituted inner carbon atom) species of corannulene and obs.-calc. differences (all in MHz) resulting from an asymmetric rotor fit. J K a K c J K a K c ν obs ν obs ν calc 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 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 rms = 9.92 khz a Blended line, fitted to the average of the calculated frequencies. 6
7 Table S5: The abbreviated results of fitting the r 0 geometry of corannulene with the STRFIT program. corannulene set up from the MP2/ G(d,p) calculation centrosymmetric declaration, using six parameters to define the complete carbon skeleton: r for the inner carbon atom Ci r+theta for the middle carbon atom Cm r+theta+dihedral for the outer carbon atom Co CH geometry is specified with three unique parameters (CoH distance, HCoCo angle, HCoCoCm dihedral), their starting values are all assumed at the ab initio result Dummy atoms 1,2 define the b-inertial axis, 2,3 define the c-inertial axis, and 3 is positioned in the centre of the central five membered ring. NUMBER OF ATOMS = 33 (including 3 dummy atoms) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS
8 Parameters of fit TOTAL NUMBER OF PARAMETERS: 9 Parameters to be fitted: R( 4, 3) = , and at 4 more atom(s): R( 9, 3) = , and at 4 more atom(s): R(14, 3) = , and at 9 more atom(s): A( 9, 3, 2) = , and at 4 more atom(s): A(14, 3, 2) = , and at 9 more atom(s): R(24,14) = , and at 9 more atom(s): Fixed parameters: D(14, 3, 2, 1) = , also at atom -15 = (difference = ), also at atom 16 = (difference = ), also at atom -17 = (difference = ), also at atom 18 = (difference = ), also at atom -19 = (difference = ), also at atom 20 = (difference = ), also at atom -21 = (difference = ), also at atom 22 = (difference = ), also at atom -23 = (difference = ) A(24,14,17) = , and at 9 more atom(s): D(24,14,17,10) = , also at atom -25 = (difference = ), also at atom 26 = (difference = ), also at atom -27 = (difference = ), also at atom 28 = (difference = ), also at atom -29 = (difference = ), also at atom 30 = (difference = ), also at atom -31 = (difference = ), also at atom 32 = (difference = ), also at atom -33 = (difference = ) spectroscopic constants: A,B and Pb specified directly A,B,C from 13C1 =13Co used to evaluate Pb, which is assumed to be invariant on isotopic sunbstitution and using A,B for each species leads 8
9 to evaluation of C via: Ic = 2Pb - Ia + Ib NO OF CONSTANTS IN INPUT: 12 A = B = P.b = Isotopic species 2: A = B = C = Isotopic species 3: A = B = P.b = Isotopic species 4: A = B = P.b = declaration of isotopic species 13C1 = C outer ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value C2 = C inner ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value C3 = C middle ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 4, 3) = and at atom R( 9, 3) = and at atom R(14, 3) = and at atom A( 9, 3, 2) = and at atom A(14, 3, 2) = and at atom D(14, 3, 2, 1) = [ ] FIXED and at atom R(24,14) = and at atom A(24,14,17) = [ ] FIXED and at atom D(24,14,17,10) = [ ] FIXED and at atom Chi-squared = Deviation of fit =
10 Translation table to notation for centrosymmetric parameters defined in Fig.2: R( 4, 3) = r i R( 9, 3) = r m R(14, 3) = r o A( 9, 3, 2) = θ m A(14, 3, 2) = θ o D(14, 3, 2, 1) = [ ] FIXED Θ o R(24,14) = r(hc o ) A(24,14,17) = [ ] FIXED θ(hc o C o ) D(24,14,17,10) = [ ] FIXED Θ(HC o C o C m ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a b P.b a b c a b P.b a b P.b Correlation coefficients: : R( 4, 3) : R( 9, 3) : R(14, 3) : A( 9, 3, 2) : A(14, 3, 2) : R(24,14) Final principal coordinates of parent: ATOM NO. A B C MASS
11
12 Table S6: Observed rotational transition frequencies (MHz) for the two tunneling components, m=0 and m=1, of the corannulene-water complex C 20 H 10 -H 2 O. m = 0 m = 1 J + 1 J obs. o.-c. a o.-c. b obs. o.-c. a o.-c. b a Values from a global fit of transitions in m=0 and m=1 substates. b Values from separate fits of transitions in each of m=0 and m=1 substates. 12
13 Table S7: Spectroscopic and molecular parameters obtained from a global analysis (including both tunneling components) of the spectrum of the observed corannulene-water cluster, C 20 H 10 -H 2 O-in and comparison with quantum chemistry calculations. Parameter exp. RI-MP2-F12/cc-pVTZ-F12// RI-MP2-F12/cc-pVTZ-F12// M062x/ RI-MP2/aug-cc-pVDZ RI-MP2/aug-cc-pVTZ G(d,p) in out in out in out A (MHz) B (MHz) (55) C (MHz) D J (khz) (57) D Jm (MHz) (78) H Jm (khz) (81) µ a (D) µ b (D) µ c (D) µ tot (D) Pseudoatomic model µ (u) a R cm (Å) b in out R Ox (Å) R OCi (Å) k σ (N m 1 ) c 2.19 ν σ (cm 1 ) d 47 E d (kj mol 1 ) e E (kj/mol) a Reduced mass, µ = M c M w /(M c + M w ), where M c and M w are molecular masses of corannulene and water, respectively. b Separation between centres of mass of corannulene and water monomers, Eq.17 in D.J.Millen, Canad.J.Chem. 7 (1985) c Intermolecular stretching force constant, Eq.12=Eq.16 in D.J.Millen, Canad.J.Chem. 7 (1985) d Wavenumber of the intermolecular stretching mode, Eq.15 in T.J.Balle, et al., J. Chem.Phys. 72 (1980) , using the k σ above. e Computed dimerisation energy (counterpoise-corrected) or -ve of Lennard-Jones well depth from the pseudodiatomic model, Eq.19 in T.J.Balle, et al., J. Chem.Phys. 72 (1980)
14 Table S8: Spectroscopic and molecular parameters obtained when the two tunneling components m = 0 and m = 1 are fit separately, including results using the pseudo-diatomic model. Fitted parameter m = 0 m = 1 B (MHz) (55) (55) D J (khz) (57) (57) Pseudo-diatomic model µ (u) R cm (Å) R Ox (Å) R OCi (Å) k σ (N m 1 ) ν σ (cm 1 ) E d (kj mol 1 )
15 Table S9: MP2/ G(d,p) optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 - H 2 O-in and C 20 H 10 -H 2 O-out. 3 H 2 O O H H C 20 H 10 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H
16 33 C 20 H 10 -H 2 O-in C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H C 20 H 10 -H 2 O-out C C C
17 C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H
18 Table S10: RI-MP2/ G(d,p) optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 -H 2 O-in and C 20 H 10 -H 2 O-out. 3 H 2 O O H H C 20 H 10 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H
19 33 C 20 H 10 -H 2 O-in C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H C 20 H 10 -H 2 O-out C C C
20 C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H
21 Table S11: RI-MP2/aug-cc-pVDZ optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 - H 2 O-in and C 20 H 10 -H 2 O-out. 3 H 2 O O H H C 20 H 10 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H
22 33 C 20 H 10 -H 2 O-in C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H C 20 H 10 -H 2 O-out C C C
23 C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H
24 Table S12: RI-MP2/aug-cc-pVTZ optimized Cartesian coordinates for H 2 O, C 20 H 10, C 20 H 10 - H 2 O-in and C 20 H 10 -H 2 O-out. 3 H 2 O O H H C 20 H 10 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H
25 33 C 20 H 10 -H 2 O-in C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H C 20 H 10 -H 2 O-out C C
26 C C C C C C C C C C C C C C C C C C H H H H H H H H H H O H H
27 Figure S1: The variation of binding energy and of main dipole moment component for C 20 H 10 -H 2 O-in on rotation of the water molecule around its C 2 axis, which is nearly coincident with the C 5 axis of corannulene. This rigid geometry scan covers one of the five identical barriers to rotation, and these are estimated to be significantly lower on allowance for full coordinate relaxation. 27
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