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Structural characterization of the (MeSH)4 potential energy surface

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Abstract

A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogen-bonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels. The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin. Cluster stabilization is not related to the number of hydrogen bonds. Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predicted.

Two distinct types of hydrogen bonds are predicted for the Methanethiol tetramers

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References

  1. Wang L, Tsymbal E, Jaswal S (2004) Phys Rev B 70:075410

    Article  Google Scholar 

  2. Saavedra M, Buljan A, Muñoz M (2009) J Mol Struc (THEOCHEM) 906:72

    Article  CAS  Google Scholar 

  3. Masella M, Gresh N, Flament J (1998) J Chem Soc 94:2745

    CAS  Google Scholar 

  4. Koch W, Holthausen M (2002) Hydrogen bonds and weakly bound systems. In: A chemist’s guide to density functional theory, 2nd edn. Wiley, New York

  5. Alexandrova A, Boldyrev A (2005) J Chem Theory Comput 1:566

    Article  CAS  Google Scholar 

  6. Jellinek J, Srinivas S, Fantucci P (1998) Chem Phys Lett 288:705

    Article  CAS  Google Scholar 

  7. Bazterra V, Oña O, Caputo M, Ferraro M, Fuentealba P, Facelli J (2004) J Phys Rev A 69:053202

    Google Scholar 

  8. Tiznado W, Oña O, Bazterra V, Caputo M, Facelli J, Ferraro M, Fuentealba P (2005) J Chem Phys 123:214302

    Article  Google Scholar 

  9. Oña O, Bazterra V, Caputo M, Facelli J, Fuentealba P, Ferraro M (2006) Phys Rev A 73:053203

    Article  Google Scholar 

  10. Metropolis N, Rosenbluth A, Rosenbluth M, Teller A, Teller E (1953) J Chem Phys 21:1087

    Article  CAS  Google Scholar 

  11. Kirkpatrick S, Gellat C, Vecchi M (1983) Science 220:671

    Article  CAS  Google Scholar 

  12. Aarts E, Laarhoven H (1987) Simulated annealing: theory and applications. Springer, New York

    Google Scholar 

  13. Pérez J, Hadad C, Restrepo A (2008) Int J Quantum Chem 108:1653

    Article  Google Scholar 

  14. Pérez J, Flórez E, Hadad C, Fuentealba P, Restrepo A (2008) J Phys Chem A 112:5749

    Article  Google Scholar 

  15. Pérez J, Restrepo A (2008) ASCEC V–02: Annealing Simulado con Energía Cuántica. Property, development and implementation. Grupo de Química–Física Teórica, Instituto de Química, Universidad de Antioquia, Medellín

  16. Restrepo A, Mari F, Gonzalez C, Marquez M (1995) Química, Actualidad y Futuro 5:101

    Google Scholar 

  17. David J, Guerra D, Restrepo A (2012) Chem Phys Lett 539–540:64

  18. Yepes D, Kirk S, Jenkins S, Restrepo A (2012) J Mol Mod 18:4171

    Google Scholar 

  19. David J, Guerra D, Hadad C, Restrepo A (2010) J Phys Chem A 114:10726

    Article  CAS  Google Scholar 

  20. David J, Guerra D, Restrepo A (2009) J Phys Chem A 113:10167

    Article  CAS  Google Scholar 

  21. Murillo J, David J, Restrepo A (2010) Phys Chem Chem Phys 12:10963

    Article  CAS  Google Scholar 

  22. Hincapié G, Acelas N, Castaño M, David J, Restrepo A (2010) J Phys Chem A 114:7809

    Article  Google Scholar 

  23. Ramírez F, Hadad C, Guerra D, David J, Restrepo A (2011) Chem Phys Lett 507:229

    Google Scholar 

  24. Jenkins S, Restrepo A, David J, Yin D, Kirk S (2011) Phys Chem Chem Phys 13:11644

    Article  CAS  Google Scholar 

  25. Romero J, Reyes A, David J, Restrepo A (2011) Phys Chem Chem Phys 13:15264

    Google Scholar 

  26. Stephens P, Devlin J, Chabalowski C, Frisch M (1994) J Phys Chem 98:11623

    Article  CAS  Google Scholar 

  27. Lee C, Yang W, Parr R (1988) Phys Rev B 37:785

    Article  CAS  Google Scholar 

  28. Becke A (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  29. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al–Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, revision E.01. Gaussian, Inc., Wallingford

  30. Limbach H, Tolstoy P, Pérez-Hernández N, Gou J, Shemderovich J, Denisvo G (2009) Isr J Chem 49:199

    Article  CAS  Google Scholar 

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Acknowledgments

Financial support from Universidad de Antioquia, Comite para el desarrollo de la investigacion (CODI) office, is acknowledged. Partial funding by Universidad EAFIT (internal project number 261–00002) is also acknowledged.

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Authors and Affiliations

  1. Grupo de Química–Física Teórica, Instituto de Química, Universidad de Antioquia, AA 1226, Medellín, Colombia

    Sara Gómez, Doris Guerra & Albeiro Restrepo

  2. Escuela de Ciencias y Humanidades, Departamento de Ciencias básicas, Universidad Eafit, AA 3300, Medellín, Colombia

    Jorge David

Authors
  1. Sara Gómez
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  2. Doris Guerra
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  3. Jorge David
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  4. Albeiro Restrepo
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Corresponding author

Correspondence to Albeiro Restrepo.

Electronic supplementary material

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ESM 1

Electronic supplementary material (ESM) available: Cartesian coordinates for all optimized clusters reported in this work. (PS 213 kb)

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Gómez, S., Guerra, D., David, J. et al. Structural characterization of the (MeSH)4 potential energy surface. J Mol Model 19, 2173–2181 (2013). https://doi.org/10.1007/s00894-013-1765-4

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  • DOI: https://doi.org/10.1007/s00894-013-1765-4

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