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1 Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information Hydrolysis of cis- and transplatin: structure and reactivity of the aqua complexes in a solvent free environment D. Corinti, a C. Coletti, b N. Re, b S. Piccirillo, c M. Giampà, ad M. E. Crestoni a and S. Fornarini* a a Dipartimento di Chimica e Tecnologie del Farmaco, Università degli Studi di Roma La Sapienza, P.le A. Moro 5, I Roma, Italy. simonetta.fornarini@uniroma1.it b Dipartimento di Farmacia, Università G. D Annunzio, Via dei Vestini 31, I Chieti, Italy. c Dip. di Scienze e Tecnologie Chimiche, Universita` di Roma Tor Vergata,via della Ricerca Scientifica, Rome, Italy. d Proteom- und Metabolomforschung, Fakultät für Biologie, Centrum für Biotechnologie (CeBiTec), Universität Bielefeld, Universitätsstraße 27, Bielefeld, Germany Contents: Complete reference [32].p.S2 Figure S1: High resolution mass spectrum of cis-[pt(oh)(nh 3 ) 2 (H 2 O)] +..p. S2 Figure S2: CID mass spectra of cis-[pt(oh)(nh 3 ) 2 (H 2 O)] + and trans-[pt(oh)(nh 3 ) 2 (H 2 O)] +...p. S3 Scheme S1: Optimized geometries and relative energies at 298K for the dissociation reaction of water from cis and trans-[pt(oh)(nh 3 ) 2 (H 2 O)] +..p. S4 Table S1: Theoretically calculated thermodynamic parameters for the most stable structures of sampled Pt(II) complexes.p. S5 Table S2: Theoretically calculated thermodynamic parameters for the structures of Pt(II) complexes partaking the potential energy profile for the reaction of of cis- and trans-[ptcl(nh 3 ) 2 (H 2 O)] + with TA..p. S6 Table S3: Cartesian coordinates of aqua complexes from hydrolysis of cis- and transplatin and related species..p. S7 Table S4: Cartesian coordinates of Pt II -complexes and related species of species partaking the potential energy profile for the reaction of cis- and trans-[ptcl(nh 3 ) 2 (H 2 O)] + with TA p. S9 S1
2 Complete reference [32] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT, Figure S1. High resolution mass spectrum of cis-[pt(oh)(nh 3 ) 2 (H 2 O)] +. Calculated m/z values are: Da ( 194 Pt 14 N 21 H 9 16 O 2 ); Da ( 195 Pt 14 N 21 H 9 16 O 2 ); Da ( 196 Pt 14 N 21 H 9 16 O 2 ). The deviation between experimental and calculated values is always within 2 ppm. S2
3 a) b) Figure S2. CID mass spectra of a) cis-[pt(oh)(nh 3 ) 2 (H 2 O)] + and b) trans-[pt(oh)(nh 3 ) 2 (H 2 O)] +, recorded in a Paul ion trap (Esquire 6000+, Bruker Daltonics) upon mass selection of the isotopic cluster and activation with a radio frequency amplitude of 0.6. S3
4 -H 2 O ΔG rel = kj/mol ΔH rel = kj/mol -H 2 O ΔG rel = 74.3 kj/mol ΔH rel = kj/mol Scheme S1. Optimized geometries and relative energies at 298K for the dissociation reaction of water from cis and trans-[pt(oh)(nh 3 ) 2 (H 2 O)] +. S4
5 Table S1. Theoretically calculated thermodynamic parameters for the most stable structures of sampled Pt(II) complexes. Calculation performed at B3LYP/aug-cc-pVTZ(-PP) level. Species Energy a Energy b Relative Zero-point Energy b B3LYP/aug-cc-pVTZ(-PP) Enthalpy Correction b Relative H-TS b Enthalpy b (298K) Entropy c (298k) Relative Free Energy b (298K) H 2 O H 2 18 O cis-[pt(oh)(nh 3 ) 2 (H 2 O)] cis-[pt(oh)(nh 3 ) 2 (H 18 2 O)] trans-[pt(oh)(nh 3 ) 2 (H 2 O)] cis-[pt(oh)(nh 3 ) 2 (H 2 O)] + H 2 O cis-[pt(oh)(nh 3 ) 2 (H 2 O)] + H 18 2 O cis-[pt(oh)(nh 3 ) 2 (H 18 2 O)] + H 2 O TS TS-H 18 2 O cis-[pt(oh)(nh 3 ) 2 ] trans-[pt(oh)(nh 3 ) 2 ] a Electronic energy at 0K. In Hartree particle -1. b In kj mol -1. c In J mol -1 K -1. S5
6 Table S2. Theoretically calculated thermodynamic parameters for the structures of sampled Pt(II) complexes partaking the profile for the reaction of of cis- and trans-[ptcl(nh 3 ) 2 (H 2 O)] + with TA. Calculation performed at ωb97x-d/ g** level employing the LanL2TZ PP for the platinum atom. Species Energy a Relative Energy b Energy b Zero-point ωb97x-d/ g** Enthalpy Correction b Relative H-TS b Enthalpy b (298K) Entropy c (298k) Relative Free Energy b (298K) H 2 O TA cis-[ptcl(nh 3 ) 2 (H 2 O)] trans-[ptcl(nh 3 ) 2 (H 2 O)] cis-[ptcl(nh 3 ) 2 (H 2 O)] + TA trans-[ptcl(nh 3 ) 2 (H 2 O)] + TA cis-ts trans-ts cis-[ptcl(nh 3 ) 2 (TA)] + H 2 O trans-[ptcl(nh 3 ) 2 (TA)] + H 2 O cis-[ptcl(nh 3 ) 2 (TA)] trans-[ptcl(nh 3 ) 2 (TA)] a Electronic energy at 0K. In Hartree particle -1. b In kj mol -1. c In J mol -1 K -1. S6
7 Table S3. Cartesian coordinates of aqua complexes from hydrolysis of cis- and transplatin and related species. cis-[pt(oh)(nh 3 ) 2 (H 2 O)] + Pt N H H H N H H H H O H O H trans-[pt(oh)(nh 3 ) 2 (H 2 O) 2 ] + Pt N H H H H O H O H N H H H cis-[pt(oh)(nh 3 ) 2 (H 2 O) 2 ] + Pt N H H H N H H H S7
8 H O H O H O H H TS Pt N N O H H H H H H H H O H H O H cis-[pt(oh)(nh 3 ) 2 ] + Pt N H H H N H H H O H trans-[pt(oh)(nh 3 ) 2 ] + Pt N H S8
9 H H O H N H H H Table S4. Cartesian coordinates of Pt II -complexes and related species of species partaking the potential energy profile for the reaction of cis- and trans-[ptcl(nh 3 ) 2 (H 2 O)] + with TA. TA C C C C C H H H H H C S C H H H cis-[ptcl(nh 3 ) 2 (H 2 O)] + Pt N N Cl O H H H H H H H H S9
10 trans-[ptcl(nh 3 ) 2 (H 2 O)] + Pt N H H H Cl O H H N H H H cis-[ptcl(nh 3 ) 2 (H 2 O)] + TA Pt O H S H C H H H C C C C H C H C H H H N H H H Cl N H H H S10
11 trans-[ptcl(nh 3 ) 2 (H 2 O)] + TA Pt N O H H H H S H C H H H C C C C H C H C H H H Cl N H H H cis-ts Pt O H H S C C C C H C H C H H S11
12 H C H H H N H H H Cl N H H H trans-ts Pt N O H H H H H S C C C C H C H C H H H C H H H N H H Cl H cis-[ptcl(nh 3 ) 2 (TA)] + H 2 O Pt S12
13 N N H H Cl H H H H S C H H H C C C C H C H C H H H O H H trans-[ptcl(nh 3 ) 2 (TA)] + H 2 O Pt N H H H S C H H H C C C C H C H C H S13
14 H H N H H Cl H O H H cis-[ptcl(nh 3 ) 2 (TA)] + Pt N N H H Cl H H H H S C H H H C C C C H C H C H H H trans-[ptcl(nh 3 ) 2 (TA)] + Pt N H H H S S14
15 C H H H C C C C H C H C H H H N H H Cl H S15
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