Highlights in Theoretical Chemistry 4 Series Editors: Christopher J. Cramer · Donald G. Truhlar Fernando R. Ornellas Maria João Ramos Editors Marco Antonio Chaer Nascimento A Festschrift from Theoretical Chemistry Accounts Highlights in Theoretical Chemistry Vol. 4 Series Editors: Ch.J. Cramer • D.G. Truhlar Forfurthervolumes: http://www.springer.com/series/11166 Fernando R. Ornellas • Maria João Ramos Volume Editors Marco Antonio Chaer Nascimento A Festschrift from Theoretical Chemistry Accounts With contributions from Adelia J. A. Aquino • Xavier Assfeld • Mario Barbatti Patricia Barragán • María M. Branda • Benedito J. Costa Cabral Sylvio Canuto • Nuno M. F. S. A. Cerqueira • Kaline Coutinho Rachel Crespo-Otero • Marcus V. A. Damasceno Gerardo Delgado-Barrio • Mostafa A. El-Sayed Pedro A. Fernandes • Tertius L. Fonseca • Silvia Fuente Herbert C. Georg • Rodrigo M. Gester • Francesc Illas Kenneth Irving • P. Lazzeretti • Hans Lischka • Antonio Monari Irina S. Moreira • Vudhichai Parasuk • Rita Prosmiti Patricio F. Provasi • Maria João Ramos • João V. Ribeiro Jean-Louis Rivail • Cristina Sanz-Sanz • Marc E. Segovia Kanjarat Sukrat • Paul Szymanski • Daniel Tunega Alvaro Valdés • Oscar N. Ventura • Thibaut Very Pablo Villarreal Volume Editors Fernando R. Ornellas Maria João Ramos Departamento de Química Fundamental REQUIMTE - Depart. de Química e Bioquímica Instituto de Química Faculty of Science University of São Paulo University of Porto São Paulo, Brazil Porto, Portugal Originally Published in Theor Chem Acc, Volume 131 (2012) © Springer-Verlag Berlin Heidelberg 2012 ISSN 2194-8666 ISSN 2194-8674 (electronic) ISBN 978-3-642-41162-5 ISBN 978-3-642-41163-2 (eBook) DOI 10.1007/978-3-642-41163-2 SpringerHeidelberg New York DordrechtLondon © Springer-Verlag Berlin Heidelberg 2014 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. Exempted from this legal reservation are brief excerpts in connection with reviews or scholarly analysis or material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Duplication of this publication or parts thereof is permitted only under the provisions of the Copyright Law of the Publisher’s location, in its current version, and permission for use must always be obtained from Springer. Permissions for use may be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecution under the respective Copyright Law. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. While the advice and information in this book are believed to be true and accurate at the date of publication, neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors or omissions that may be made. The publisher makes no warranty, express or implied, with respect to the material contained herein. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com) Contents Preface ................................................................................................................................. 1 Fernando R. Ornellas, Maria João Ramos Some recent developments in photoelectrochemical water splitting using nanostructured TiO : a short review ............................................................................... 7 2 Paul Szymanski, Mostafa A. El-Sayed Role of step sites on water dissociation on stoichiometric ceria surfaces ..................... 19 Silvia Fuente, María M. Branda, Francesc Illas Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite ....................... 27 Kanjarat Sukrat, Daniel Tunega, Adelia J. A. Aquino, Hans Lischka, Vudhichai Parasuk Effects of mutations on the absorption spectra of copper proteins: a QM/MM study. ................................................................................................................ 39 Antonio Monari, Thibaut Very, Jean-Louis Rivail, Xavier Assfeld Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach ............................... 4 9 Marcus V. A. Damasceno, Benedito J. Costa Cabral, Kaline Coutinho Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and (cid:533)-scission of the propyl radical .......... 6 3 Marc E. Segovia, Kenneth Irving, Oscar N. Ventura CompASM: an Amber-VMD alanine scanning mutagenesis plug-in ........................... 81 João V. Ribeiro, Nuno M. F. S. A. Cerqueira, Irina S. Moreira, Pedro A. Fernandes, Maria João Ramos Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran ................................ 89 Rachel Crespo-Otero, Mario Barbatti Methods of continuous translation of the origin of the current density revisited ....... 1 03 P. Lazzeretti A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water ........................................................ 117 Rodrigo M. Gester, Herbert C. Georg, Tertius L. Fonseca, Patricio F. Provasi, Sylvio Canuto Theoretical simulations of the vibrational predissociation spectra of H+ and D+c lusters.. ....................................................................................................... 125 5 5 Alvaro Valdés, Patricia Barragán, Cristina Sanz-Sanz, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio v TheorChemAcc(2013)132:1319 DOI10.1007/s00214-012-1319-3 PREFACE Preface Fernando R. Ornellas • Maria Joa˜o Ramos Publishedonline:12January2013 (cid:2)Springer-VerlagBerlinHeidelberg2013 ThisissueofTheoreticalChemistryAccountsisdedicated to Professor Marco Antonio Chaer Nascimento on the occasion of his 65th birthday. Professor Chaer played a pioneering and active role in the early stages and latter developmentsofresearchactivitiesintheoreticalchemistry in Brazil. As part of this commemoration, an international scientificmeetingalsotookplaceinRiodeJaneiro,Brazil, in the week of June 11–13, 2012. This special volume containsaselectedsampleofcontributionsfromhisformer students, colleagues, and collaborators. After successfully completing his doctorate at Caltech under the supervision of Professor William A. Goddard in 1977, Professor Chaer was faced with the decision of pursuing an academic career in United States or to return chemistry graduate research program in Brazil, it had homeandworkontheestablishmentofagraduateresearch definitelyacharacterofitsown,beingstronglyfocusedon program in the Physical Chemistry Department of the theoretical chemistry and spectroscopy. This initiative sets Federal University of Rio de Janeiro (UFRJ, in Portu- a high level standard in human resources formation that guese). Fortunately, for us, he chose the latter one. This served as model for similar research programs established decision had a profound impact on the academic activities later in the country. It is a motive of pride for us to see of the department which, although excelling in under- former students of his group working all over Brazil and graduate teaching, had no research activity whatsoever. even abroad. Notwithstanding the fact that it was not the first physical One of his first initiative immediatelyafter his return to Brazil, together with Professor D. Guenzburger, was to organize a national meeting putting together Brazilian Publishedaspartofthespecialcollectionofarticlescelebratingthe theoretical chemists along with some distinguished inter- 65thbirthdayofProfessorMarcoAntonioChaerNascimento. nationalspeakerstoknoweachotherresearchinterestsand F.R.Ornellas(&) to discuss and implement actions to farther the quality of DepartamentodeQu´ımicaFundamental,InstitutodeQu´ımica, theworkinthefield.ThisfirstmeetinginRiodeJaneiroin UniversidadedeSa˜oPaulo,Av.Prof.LineuPrestes, 1981wasthenucleusofthebiannualBrazilianSymposium 748,Sa˜oPaulo05508-000,Brazil ofTheoreticalChemistry(SBQT,inPortuguese),nowinits e-mail:[email protected] 17th edition and organized by national and local commit- M.J.Ramos tees. Professor Chaer was also the Coordinator of the 10th Requimte,DepartamentodeQu´ımicaeBioqu´ımica,Faculdade edition of SBQT in 1999, and also of two other interna- deCieˆncias,UniversidadedoPorto,RuadoCampoAlegres/n, tional Molecular Modeling Conferences (1992 and 1994), 4169-007Porto,Portugal e-mail:[email protected] held in Rio de Janeiro, that were instrumental in showing 123 Reprinted from the journal 1 TheorChemAcc(2013)132:1319 the growing impact that theoretical chemistry techniques sign of upcoming retirement, some of his former students may have in helping solving large-scale chemical and and collaborators decided to pay this tribute to him on the chemical engineering problems. occasionofhis65thbirthday.Certainly,thebesthonorsare All these actions, together with his intense participation those received in life, during the peak of activity. Within in the advisory board of funding agencies in Brazil, cer- that spirit, in the name of all people that worked with him tainly helped to recognize theoretical chemistry as an and were positively influenced by him, we take this independent sub-area of research in physical chemistry by opportunitytomake thisjust homage. the Brazilian most important federal funding agencies Andre´ G. H. Barbosa, Clarissa O. da Silva, (CNPq and CAPES) in the last decades. Ma´rcio Soares Pereira In summary, Professor Nascimento helped to shape TheoChem in Rio Committee Brazilian theoretical chemistry research by participating directlyorindirectlyintheformationofnumerousstudents, Maria Joa˜o Ramos someofwhicharenowindependentprofessionalswiththeir Fernando R. Ornellas own groups. While he is still working with absolutely no Guest Editors 123 2 Reprinted from the journal TheorChemAcc(2013)132:1319 List of Publications of Professor 22. Oliveira HCB, Nascimento MAC (2008) Int J Quan- tum Chem 108:2540–2549. Marco Antonio Chaer Nascimento 23. Fernandez-LimaFA,BeckerC,GilliK,RussellWK, Nascimento MAC, Russell DH (2008) J Phys Chem A 112:11061–11066. 1. Fernandez-Lima FA, Nascimento MAC, da Silveira 24. FlorianoWB,DomontG,NascimentoMAC(2007)J EF (2012) Nuclear Instr & Meth Phys Res B 273: Phys Chem B 111:1893–1899. 102–104. 25. CardozoTM,NascimentoMAC(2007)JMolStruct- 2. Barbatti M, Nascimento MAC (2012) Int J Quantum Theochem 811:337–343. Chem 112:3169–3173. 26. Lavor CC, Liberti L, Maculan N, Nascimento MAC 3. Freitas GN, Garrido JD, Ballester MY, Nascimento (2007) Europhys Lett 77:50006-1-50006-5. MAC (2012) J Phys Chem A 112:7677–7685. 27. Fernandez-Lima FA, Ponciano CR, Nascimento 4. Fernandez-Lima FA, Henkes AV, da Silveira EF, MAC (2007) Chem Phys Lett 445:147–151. Nascimento MAC (2012) J Phys Chem C 116: 28. Fernandez-Lima FA, Cardozo TM, Ponciano CR, 4965–4969. Nascimento MAC (2007) J Phys Chem A 5. Fantuzzi F, Messias Cardozo T, Nascimento MAC 111:8302–8307. (2012) Phys Chem Chem Phys 14:5479–5488. 29. Fernandez-Lima FA, Ponciano CR, Silveira EF, 6. Fernandez-Lima FA, Henkes AV, da Silveira EF, Nascimento MAC (2007) Chem Phys 340:127–133. Nascimento MAC (2012) J Phys Chem C 116: 30. Bitzer R, Pereira R, Rocco AM, Santos OS, Nasci- 4965–4969. mento MAC, Filgueiras CA J Organomet Chem 7. PereiraMS,daSilvaAM,NascimentoMAC(2011)J (2006) 691:2005–2013. Phys Chem 115:10104–10113. 31. PereiraMS,NascimentoMAC(2006)JPhysChemB 8. ArrateJDG,NascimentoMAC,BallesterMY(2010) 110:3231–3238. Int J Quantum Chem 110:549–557. 32. Henriques E, Nascimento MAC, Ramos MJ (2006) 9. Cardozo TM, Nascimento-Freitas G, Nascimento Int J Quantum Chem 106:2107. MAC (2010) J Phys Chem A 114:8798–8805. 33. Fernandez-Lima FA, Ponciano CR, Silveira EF, 10. CardozoTM,NascimentoMAC(2009)JChemPhys Nascimento MAC (2006) J Phys Chem B 110: 130:104102-1-104102-8. 10018–10024. 11. Fernandez-LimaFA,PoncianoCR,NascimentoMAC, 34. Fernandez-Lima FA, Ponciano CR, Silveira EF, SilveiraEF(2009)JPhysChemA113:1813–1821. Nascimento MAC (2006) Chem Phys Lett 12. Liberti L, Lavor CC, Maculan N, Nascimento MAC 426:351–356. (2009) Discrete Appl Math 157:1309–1318. 35. Andrade MD, Mundin K, Nascimento MAC, Malb- 13. Fernandez-Lima FA, Cardozo TM, Silveira EF, Na- ouissonL(2006)IntJQuantumChem106:2700–2705. scimentoMAC(2009)ChemPhysLett474:185–189. 36. Pereira MS, Nascimento MAC (2005) Chem Phys 14. Barros PR, Stassen H, Freitas MS, Carlini CR, Lett 406:446–451. Nascimento MAC, Follmer C (2009) Biochim Bio- 37. Collado V, Fernandez-Lima FA, Ponciano CR, physActa:ProteinsandProteomics1794:1848–1854. Nascimento MAC, Velazquez L, Silveira EF (2005) 15. CardozoTM,NascimentoMAC(2009)JPhysChem Phys Chem Chem Phys 7:1971–1976. A 113:12541. 38. LavorCC,CardozoTM,NascimentoMAC(2005)Int 16. Fernandez-Lima FA, Vilela-Neto OP, Pimentel AS, J Quantum Chem 103:500–504. Pacheco MAC, Ponciano CR, Nascimento, MAC, 39. Cardozo TM, Nascimento MAC (2005) J Mat Sci SilveiraEF(2009)JPhysChemA113:15031–15040. Lett 40:3549–3551. 17. Milas I, Silva AM, Nascimento MAC (2008) Appl 40. BitzerR,BarbosaAGH,SilvaCO,NascimentoMAC Catalysis A 333:17–22, 2008. (2005) Carbohydrate Res 340:2171–2184. 18. Nascimento MAC (2008) J Brazilian Chem Soc 41. Milas I, Nascimento MAC (2005) Chem Phys Lett 19:245–256. 418:364–368. 19. Sobrinho AMC, Nascimento MAC (2008) Int J 42. Silva CO, Barbosa AGH, Silva EL, Nascimento Quantum Chem 108:2595–2602. MAC (2004) Theor Chem Acc 111:231–236. 20. Andrade MD, Nascimento MAC (2008) Int J Quan- 43. Barbosa AGH, Nascimento MAC (2004) Int J tum Chem 108:2486–2498. Quantum Chem 99:317–324. 21. Silva AM, Nascimento MAC (2008) J Phys Chem A 44. Silva CO, Nascimento MAC (2004) Carbohydrate 112:8916–8919. Res 339:113–122. 123 Reprinted from the journal 3 TheorChemAcc(2013)132:1319 45. Floriano WB, Nascimento MAC (2004) Brazilian J 72. Nascimento MAC, Silva EC, Silva CO (1999) Int J Phys 34:38–41. Quantum Chem 74:417–422. 46. SilvaCO,NascimentoMAC(2004)TheorChemAcc 73. Melo A, Ramos MJ, Floriano WB, Gomes JANF, 112:342–348. Lea˜o JFR, Magalha˜es AL, Maigret B, Nascimento 47. SilvaAM,NascimentoMAC(2004)ChemPhysLett MAC, Reuter N. (1998) J Mol Struct 463:81–90. 393: 173–178. 74. Nascimento MAC, Floriano WB, Domont G, God- 48. Lins JOMA, Nascimento MAC (2004) Chem Phys dard WA (1998) Protein Sci 7:2301–2313. Lett 391: 9–15. 75. Nascimento MAC, Lins JOMA (1997) Mol Eng 49. Barbatti M, Nascimento MAC (2003) J Chem Phys 7:309–316. 119:5444–544803. 76. Nascimento MAC (1997) Mol Eng 7:87–108. 50. Milas I, Nascimento MAC (2003) Chem Phys Lett 77. Nascimento MAC, Barbosa AGH (1997) Chem Phys 373:379–384. Lett 279:119–121. 51. Silva CO, Silva EC, Nascimento MAC (2003) Chem 78. Nascimento MAC, Silva CO, Silva EC, Azevedo JA Phys Lett 381:244–246. (1996) Int J Quantum Chem 60:433–438. 52. Nascimento MAC, Barbosa AGH Progr Theor Chem 79. Nascimento MAC, Blaszkowsli SR, Santen RV & Phys (2003) 12:247–267. (1996) J Phys Chem 100:3463–3472. 53. Barbatti M, Nascimento MAC (2003) Brazilian J 80. Nascimento MAC, Lins JOMA (1996) J Mol Struct Phys 33:792–797. 371:237–243. 54. Pereira MS, Nascimento MAC (2003) Theor Chem 81. Nascimento MAC, Mota-Neto JD (1996) J Phys Acc 110:441–445. Chem 100:15105–15110. 55. Barbatti M, Jalbert G, Nascimento MAC (2002) J 82. Nascimento MAC, Silva EC, Silva CO (1995) Phys Chem A 106:551–555. Astrophys J 439:1044–1045. 56. Silva CO, Nascimento MAC (2002) Adv Chem Phys 83. Nascimento MAC, Miranda MP, Bielschowsky CE 123:423–468. (1995) J Phys B 28:L15–18. 57. Barbosa AGH, Nascimento MAC (2002) Mol Phys 84. Nascimento MAC, Blazskowski SR, Floriano WB 100:1677–1680. (1995) J Mol Struct 335:51–57. 58. Barbosa AGH, Nascimento MAC (2002) Theor 85. Nascimento MAC, Silva EC, Silva CO (1995) Int J Comput Chem 10:117–142. Quantum Chem S29:639–646. 59. Nascimento MAC (2001) Chem Phys Lett 86. Nascimento MAC, Blaskowski SR, Santen RV 343:15–20. (1994) J Phys Chem 98:12938–12944. 60. NascimentoMAC(2001)ChemPhysLett.338:67–73. 87. Nascimento MAC, Hollauer E (1993) J Chem Phys 61. Nascimento MAC (2001) J Chem Phys 99:1207–1214. 114:7066–7072. 88. Nascimento MAC, Craw, JS, Pava˜o AC (1993) Int J 62. NascimentoMAC(2001)JChemPhys114:2213–2218. Quantum Chem 48:219–224. 63. Nascimento MAC (2001) J Computer-Aided Mol 89. Nascimento MAC, Hollauer E (1993) Chem Phys Design 15:309–322. 174:79–83 64. Nascimento MAC (2001) Phys Status Solidi A 90. Nascimento MAC, Blaskowski SR (1993) J Mol 187:1–14. Struct 287:67–75. 65. Nascimento MAC (2001) Progr Theor Chem & Phys 91. Nascimento MAC, Silva SC (1992) J Mol Struct 7:39–76. 282:51–57. 66. NascimentoMAC,SilvaEC,SilvaCO(2000)JPhys 92. Nascimento MAC, Hollauer E, Bielchowsky CE Chem B 104:2402–2409. (1992) Phys Rev A 45:7942–7947. 67. Nascimento MAC (2000) J Chem Phys 93. Nascimento MAC, Hollauer E (1991) Chem Phys 113:4230–4237. Lett 184:470–478. 68. Nascimento MAC (1999) J Mol Struct - Theochem 94. Nascimento MAC, Hollauer E (1991) Chem Phys 464:239–247. Lett 181:463–466. 69. NascimentoMAC,SilvaEC,SilvaCO(1999)JPhys 95. Craw JS, Nascimento MAC, Ramos MN (1991) J Chem A 103:11194–11199. Chem Soc Faraday Trans 87:1293–1296. 70. Nascimento MAC, Esteves PM, Mota CJA (1999) J 96. Craw JS, Nascimento MAC, Neves MR (1991) Phys Chem B 103:10417–10420. Spectrochim Acta A 47:69–73. 71. Nascimento MAC, Ramos MJ, Floriano WB (1999) 97. Nascimento MAC, Craw JS (1990) Chem Phys Lett Int J Quantum Chem 74:299–314. 172:265–269. 123 4 Reprinted from the journal