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Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

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Abstract

In connection with the appearance of new experimental vibrational data on the high-energy rotational isomer of 2,3-dimethylbuta-1,3-diene (I) in a low-temperature matrix and in neat crystals, the ab initio-based vibrational analysis of this molecule has been re-evaluated. Calculated wavenumbers derived from a scaled quantum-mechanical force field analysis at the MP2(FC)/aug-cc-pVDZ//MP2(FC)/aug-cc-pVDZ computational level are compared with experimental data. Several reassignments of the fundamental wavenumbers for I have been suggested in the course of the current analysis, and the existence of a high-energy non-planar s-gauche conformer of 2,3-dimethylbuta-1,3-diene has been confirmed.

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References

  1. Garavelli M, Celani P, Bernardi F, Robb MA, Olivucci M (1997) J Am Chem Soc 119:11487–11494. doi:10.1021/ja971280u

    Article  CAS  Google Scholar 

  2. Garavelli M, Celani P, Yamamoto N, Bernardi F, Robb MA, Olivucci M (1996) J Am Chem Soc 118:11656–11657. doi:10.1021/ja961707h

    Article  CAS  Google Scholar 

  3. Durig JR, Compton DAC (1979) J Phys Chem 83:2879–2886. doi:10.1021/j100485a015

    Article  CAS  Google Scholar 

  4. Panchenko YN, Mochalov VI, Császár P, Török F, Benedetti E, Aglietto M (1983) Acta Chim Acad Sci Hung 114:149–157

    CAS  Google Scholar 

  5. Pople JA, Beveridge DL (1970) Approximate molecular orbital theory. McGraw-Hill, NY

  6. Pulay P (1969) Mol Phys 17:197–204. doi:10.1080/00268976900100941

    Article  CAS  Google Scholar 

  7. Pulay P, Török F (1973) Mol Phys 25:1153–1161. doi:10.1080/00268977300100991

    Article  CAS  Google Scholar 

  8. Squillacote ME, Semple TC, Mui PW (1985) J Am Chem Soc 107:6842–6846. doi:10.1021/ja00310a016

    Article  CAS  Google Scholar 

  9. Bock CW, Panchenko YN (1990) J Mol Struct 221:159–167. doi:10.1016/0022-2860(90)80399-5

    Article  CAS  Google Scholar 

  10. Bock CW, Panchenko YN (1989) J Mol Struct THEOCHEM 187:69–82. doi:10.1016/0166-1280(89)85150-4

    Article  Google Scholar 

  11. Liang F (2004) Thesis, Auburn University, Auburn, Alabama

  12. Squillacote M, Semple T, Chen JW, Liang F (2002) Photochem Photobiol 76(6):634–639. doi:10.1562/0031-8655(2002)076<0634:TLTPOS>2.0.CO;2

    Google Scholar 

  13. Möller C, Plesset MS (1934) Pure Appl Chem 46:618–622

    Google Scholar 

  14. Dunning TH (1989) J Chem Phys 90:1007–1023. doi:10.1063/1.456153

    Article  CAS  Google Scholar 

  15. Kendall RA, Dunning JTH, Harrison RJ (1992) J Chem Phys 96:6796–6806. doi:10.1063/1.462569

    Article  CAS  Google Scholar 

  16. Peterson KA, Woon DE, Dunning JTH (1994) J Chem Phys 100:7410–7415. doi:10.1063/1.466884

    Article  CAS  Google Scholar 

  17. Woon DE, Dunning TH (1993) J Chem Phys 98:1358–1371. doi:10.1063/1.464303

    Article  CAS  Google Scholar 

  18. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al (2003) Gaussian 03, Revision C. 02, Pittsburgh, PA

  19. Aten CF, Hedberg L, Hedberg K (1968) J Am Chem Soc 90:2463–2467. doi:10.1021/ja01012a002

    Article  CAS  Google Scholar 

  20. Pulay P, Fogarasi G, Pongor G, Boggs JE, Vargha A (1983) J Am Chem Soc 105:7037–7047. doi:10.1021/ja00362a005

    Article  CAS  Google Scholar 

  21. Pupyshev VI, Panchenko YN, Bock CW, Pongor G (1991) J Chem Phys 94:1247–1252. doi:10.1063/1.460034

    Article  CAS  Google Scholar 

  22. Panchenko YN, Bock CW, Larkin JD, Abramenkov AV, Kühnemann F (2008) Struct Chem (in press). doi:10.1007/s11224-008-9297-8

  23. Panchenko YN (2001) J Mol Struct 567–568:217–230. doi:10.1016/S0022-2860(01)00555-5

    Article  Google Scholar 

  24. Duschinsky F (1937) Acta Physicochim. USSR 7(4):551–566

    Google Scholar 

  25. Panchenko YN, Abramenkov AV (1999) Russ J Phys Chem 73:1443–1447

    Google Scholar 

  26. Panchenko YN, De Maré GR, Stepanov NF (2000) Russ J Phys Chem 74(Suppl. 2):S245–S252

    Google Scholar 

  27. Torii H, Tasumi M (1995) Vib Spectrosc 8:205–214. doi:10.1016/0924-2031(94)00039-J

    Article  CAS  Google Scholar 

  28. Panchenko YN, Abramenkov AV (1999) Russ J Phys Chem 73:1609–1613

    CAS  Google Scholar 

  29. Flurry RL (1980) Symmetry groups. Prentice-Hall, Englewood Cliffs, NJ

  30. Bunker PR, Jensen P (1998) Molecular symmetry and spectroscopy. NRC Research Press, Ottawa

    Google Scholar 

  31. Bunker PR, Jensen P (2005) Fundamentals of molecular symmetry. IOP Publishing Ltd, Bristol and Philadelphia

  32. Bock CW, Panchenko YN, Krasnoshchiokov SV, Pupyshev VI (1985) J Mol Struct 129:57–67. doi:10.1016/0022-2860(85)80192-7

    Article  CAS  Google Scholar 

  33. Panchenko YN, Vander Auvera J, Moussaoui Y, De Maré GR (2003) Struct Chem 14:337–348. doi:10.1023/A:1024445810013

    Article  CAS  Google Scholar 

  34. Panchenko YN, De Maré GR (2008) J Struct Chem 49:235–244

    Article  CAS  Google Scholar 

  35. Panchenko YN, Krasnoshchiokov SV, George P, Bock CW (1992) Struct Chem 3:15–26. doi:10.1007/BF00671976

    Article  CAS  Google Scholar 

  36. Panchenko YN, Bock CW (1992) Struct Chem 3:27–35. doi:10.1007/BF00671977

    Article  CAS  Google Scholar 

  37. Panchenko YN, De Maré GR, Aroca R, Bock CW (2000) Struct Chem 11:121–140. doi:10.1023/A:1009257508287

    Article  CAS  Google Scholar 

Download references

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Authors and Affiliations

  1. Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119991, Russian Federation

    Yurii N. Panchenko

  2. School of Science and Health, Department of Chemistry and Biochemistry, Philadelphia University, Philadelphia, PA, 19144, USA

    Charles W. Bock

  3. Department of Chemistry, Bloomsburg University of Pennsylvania, Bloomsburg, PA, 17815, USA

    Joseph D. Larkin

  4. Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119991, Russian Federation

    Alexander V. Abramenkov

Authors
  1. Yurii N. Panchenko
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  2. Charles W. Bock
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  3. Joseph D. Larkin
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  4. Alexander V. Abramenkov
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Correspondence to Yurii N. Panchenko.

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Panchenko, Y.N., Bock, C.W., Larkin, J.D. et al. Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene. Struct Chem 19, 793–799 (2008). https://doi.org/10.1007/s11224-008-9366-z

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  • DOI: https://doi.org/10.1007/s11224-008-9366-z

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