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Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules

  • Rachida Fodil
  • Majda Sekkal-RahalEmail author
  • Adlane Sayede
Original Paper

Abstract

Interaction of water molecules with κ-carrabiose disaccharide, within three H-bonding complexes, was investigated. Particular interest was focused on the way with which the BSSE correction has to be performed. Two strategies were used, either performing BSSE correction during or after optimization. For this aim, several DFT-functionals (hybrid GGA and hybrid meta-GGA) and 6–31 + G* basis set were considered. The results demonstrated the uselessness of including of BSSE-CP correction during optimization for all complexes. From a structural point of view, a proper H-bonding description was obtained using the PBE0 functional for all complexes. The basis set effect on the BSSE using B3LYP functional was also investigated. The reliability of B3LYP/6–31 + G** and B3LYP/6–31++G** models for the complexes involving one or two water molecules was reported while the use of B3LYP/6–311 + G** or B3LYP/6-311++G** levels was shown to be more appropriate for larger complexes equivalent to that involving three water molecules. CP-corrected interaction energies were demonstrated to be closer to CBS-4 M interaction energies than the uncorrected ones.

Graphical abstract

Functional and basis set effects on BSSE

Keywords

κ-carrabiose H-bonding complexes DFT methods Basis set superposition error (BSSE) Counterpoise (CP) correction 

Supplementary material

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References

  1. 1.
    Walczak K, Friedrich J, Dolg M (2009) Chem Phys 365:38CrossRefGoogle Scholar
  2. 2.
    Sheng XW, Mentel L, Gritsenko OV, Baerends EJ (2011) J Comput Chem 32:2896CrossRefGoogle Scholar
  3. 3.
    Kestner NR (1968) J Chem Phys 48:252CrossRefGoogle Scholar
  4. 4.
    Jansen HB, Ros P (1969) Chem Phys Lett 3:140CrossRefGoogle Scholar
  5. 5.
    Boys SF, Bernardi F (1970) Mol Phys 19:553CrossRefGoogle Scholar
  6. 6.
    Liu B, McLean AD (1980) J Chem Phys 72:3418CrossRefGoogle Scholar
  7. 7.
    Liu B, McLean AD (1989) J Chem Phys 91:2348CrossRefGoogle Scholar
  8. 8.
    Schwenke DW, Truhlar DG (1985) J Chem Phys 82:2418CrossRefGoogle Scholar
  9. 9.
    Frisch MJ, Del Bene JE, Binkley JS, Schaefer HF (1986) J Chem Phys 84:2279CrossRefGoogle Scholar
  10. 10.
    Liedl KR (1998) J Chem Phys 108:3199CrossRefGoogle Scholar
  11. 11.
    Hunt SW, Leopold KR (2001) J Phys Chem A 105:5498CrossRefGoogle Scholar
  12. 12.
    Kobko N, Dannenberg JJ (2001) J Phys Chem A 105:1944CrossRefGoogle Scholar
  13. 13.
    Salvador P, Duran M, Dannenberg JJ (2002) J Phys Chem A 106:6883CrossRefGoogle Scholar
  14. 14.
    Valdes H, Sordo JA (2002) J Comput Chem 23:444CrossRefGoogle Scholar
  15. 15.
    Valdes H, Sordo JA (2002) J Phys Chem A 106:3690CrossRefGoogle Scholar
  16. 16.
    Ponti A, Mella M (2003) J Phys Chem A 107:7589CrossRefGoogle Scholar
  17. 17.
    Wieczorek R, Haskamp L, Dannenberg JJ (2004) J Phys Chem A 108:6713CrossRefGoogle Scholar
  18. 18.
    Alvarez-Idaboy JR, Galano A (2010) Theor Chem Accounts 126:75CrossRefGoogle Scholar
  19. 19.
    Varandas AJC (2010) J Phys Chem A 114:8505CrossRefGoogle Scholar
  20. 20.
    Mentel ŁM, Baerends EJ (2014) J Chem Theory Comput 10:252CrossRefGoogle Scholar
  21. 21.
    Wells BH, Wilson S (1983) Chem Phys Lett 101:429CrossRefGoogle Scholar
  22. 22.
    Valiron P, Mayer I (1997) Chem Phys Lett 275:46CrossRefGoogle Scholar
  23. 23.
    White JC, Davidson ER (1990) J Chem Phys 93:8029CrossRefGoogle Scholar
  24. 24.
    Mierzwicki K, Latajka Z (2003) Chem Phys Lett 380:654CrossRefGoogle Scholar
  25. 25.
    Faver JC, Zheng Z, Merz KM Jr (2011) J Chem Phys 135:144110CrossRefGoogle Scholar
  26. 26.
    Walczak K, Friedrich J, Dolg M (2011) J Chem Phys 135:134118CrossRefGoogle Scholar
  27. 27.
    Kruse H, Grimme S (2012) J Chem Phys 136:154101CrossRefGoogle Scholar
  28. 28.
    Simon S, Duran M, Dannenberg JJ (1996) J Chem Phys 105:11024CrossRefGoogle Scholar
  29. 29.
    Salvador P, Simon S, Duran M, Dannenberg JJ (2000) J Chem Phys 113:5666CrossRefGoogle Scholar
  30. 30.
    Halkier A, Koch H, Jùrgensen P, Christiansen O, Beck Nielsen IM, Helgaker T (1997) Theor Chem Accounts 97:150CrossRefGoogle Scholar
  31. 31.
    Paizs B, Salvador P, Császár AG, Duran M, Suhai S (2001) J Comput Chem 22:196CrossRefGoogle Scholar
  32. 32.
    Lai CH, Chou PT (2007) J Comput Chem 28:1357CrossRefGoogle Scholar
  33. 33.
    Wang Y, Paulus B (2007) Chem Phys Lett 441:187CrossRefGoogle Scholar
  34. 34.
    Escudero D, Frontera A, Quiñonero D, Deya PM (2008) Chem Phys Lett 455:325CrossRefGoogle Scholar
  35. 35.
    Plumley JA, Dannenberg JJ (2011) J Comput Chem 32:1519CrossRefGoogle Scholar
  36. 36.
    Lu X, Shi H, Chen J, Ji D (2012) J Comput Theor Chem 982:34CrossRefGoogle Scholar
  37. 37.
    Roy D, Marianski M, Maitra NT, Dannenberg JJ (2012) J Chem Phys 137:134109CrossRefGoogle Scholar
  38. 38.
    Clarke C, Woods RJ, Gluska J, Cooper A, Nutley MA, Boons GJ (2001) J Am Chem Soc 123:12238CrossRefGoogle Scholar
  39. 39.
    Dashnau JL, Sharp KA, Vanderkooi JM (2005) J Phys Chem B 109:24152CrossRefGoogle Scholar
  40. 40.
    Almond A, Petersen BO, Duus JØ (2004) J Biochem 43:5853CrossRefGoogle Scholar
  41. 41.
    Momany FA, Appell M, Willett JL, Bosma WB (2005) Carbohydr Res 340:1638CrossRefGoogle Scholar
  42. 42.
    Moir A, Smith DA (1990) J Annu Rev Microbiol 44:53Google Scholar
  43. 43.
    Yousfi N, Sekkal-Rahal M, Sayede A, Springborg M (2010) J Comput Chem 31:1312Google Scholar
  44. 44.
    HyperChem® Release 7 for Windows, Hardware lock HyperChem inc Florida 32601 USAGoogle Scholar
  45. 45.
    Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785CrossRefGoogle Scholar
  46. 46.
    Becke AD (1993) J Chem Phys 98:5648CrossRefGoogle Scholar
  47. 47.
    Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98:11623CrossRefGoogle Scholar
  48. 48.
    Perdew JP, Chevary JA, Vosko SH, Kackson KA, Pederson MA, Singh DJ, Fiolhais C (1992) Phys Rev B 46:6671CrossRefGoogle Scholar
  49. 49.
    Adamo C, Barone V (1999) J Chem Phys 110:6158CrossRefGoogle Scholar
  50. 50.
    Ernzerhof M, Scuseria GE (1999) J Chem Phys 110:5029CrossRefGoogle Scholar
  51. 51.
    Staroverov VN, Scuseria GE, Tao J, Perdew JP (2003) J Chem Phys 119:12129CrossRefGoogle Scholar
  52. 52.
    Zhao Y, Truhlar DG (2008) Theor Chem Accounts 120:215CrossRefGoogle Scholar
  53. 53.
    Zhao Y, Truhlar DG (2006) J Phys Chem A 110:13126CrossRefGoogle Scholar
  54. 54.
    Csonka GI (2002) J Mol Struct (THEOCHEM) 584:1CrossRefGoogle Scholar
  55. 55.
    Csonka GI, French AD, Johnson GP, Stortz CA (2009) J Chem Theory Comput 5:679CrossRefGoogle Scholar
  56. 56.
    Ochterski JW, Petersson GA, Montgomery JA (1996) J Chem Phys 104:2598CrossRefGoogle Scholar
  57. 57.
    Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA (2000) J Chem Phys 112:6532CrossRefGoogle Scholar
  58. 58.
    Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, revision A.02. Gaussian, Inc, WallingfordGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  • Rachida Fodil
    • 1
  • Majda Sekkal-Rahal
    • 1
    Email author
  • Adlane Sayede
    • 2
  1. 1.Laboratoire L2MSM, Faculté des SciencesUniversité Djillali Liabes de Sidi Bel AbbesSidi Bel AbbesAlgeria
  2. 2.UCCS-CNRS UMR 8181, Université d’Artois, Faculté des Sciences de LensLensFrance

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