IR spectrum of the O-H⋯O hydrogen bond of phthalic acid monomethylester in gas phase and in CCl4 solution

Journal of Molecular Structure

Volumn 972, Issue 1-3, 2010, Pages 68-74

  Yan, Yun an ^a   Petkovic M ^b,c   Krishnan, Gireesh M ^b   Kühn, Oliver ^a  

^a UNIVERSITY OF ROSTOCK   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF BELGRADE   (Serbia)

Author keywords

CPMD simulations; Hydrogen bonds; Infrared spectroscopy; Vibrational dynamics

Indexed keywords

ANHARMONIC COUPLINGS; BROAD BANDS; CLASSICAL MOLECULAR DYNAMICS; CONDENSED-PHASE SIMULATIONS; CPMD SIMULATIONS; DIABATIC POTENTIALS; DIPOLE-DIPOLE CORRELATION; EXPERIMENTAL DATA; GAS-PHASE MODELS; GASPHASE; IR SPECTRUM; LOW-FREQUENCY VIBRATION; OSCILLATOR STRENGTHS; OVERTONE TRANSITION; PHTHALIC ACID; SPECTRAL RANGE; STRETCHING VIBRATIONS; TITLE COMPOUNDS; VIBRATIONAL DYNAMICS; VIBRATIONAL PROGRESSIONS;

ABSORPTION SPECTROSCOPY; CARBOXYLIC ACIDS; COMPUTER SIMULATION; GAS ABSORPTION; GASES; HYDROGEN; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; POTENTIAL ENERGY; REACTION KINETICS; STRETCHING;

HYDROGEN BONDS;

EID: 77952241818     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.12.021     Document Type: Article

References (38)

1. In: Hynes J.T., Klinman J.P., Limbach H.-H., and Schowen R.L. (Eds). Hydrogen transfer reactions (2006), Wiley-VCH, Weinheim
2. Maréchal Y. The Hydrogen Bond and the Water Molecule (2007), Elsevier, Amsterdam
3. Nibbering E.T.J., and Elsaesser T. Chem. Rev. 104 (2004) 1887
4. Nibbering E.T.J., Dreyer J., Kühn O., Bredenbeck J., Hamm P., and Elsaesser T. Vibrational dynamics of hydrogen bonds. In: Kühn O., and Wöste L. (Eds). Analysis and control of ultrafast photoinduced reactions, Vol. 87 of Springer Series in Chemical Physics (2007), Springer Verlag, Heidelberg 619
5. Giese K., Petković M., Naundorf H., and Kühn O. Phys. Rep. 430 (2006) 211
6. Stenger J., Madsen D., Dreyer J., Hamm P., Nibbering E.T.J., and Elsaesser T. Chem. Phys. Lett. 354 (2002) 256
7. Stenger J., Madsen D., Dreyer J., Nibbering E.T.J., Hamm P., and Elsaesser T. J. Phys. Chem. A 105 (2001) 2929
8. Madsen D., Stenger J., Dreyer J., Hamm P., Nibbering E.T.J., and Elsaesser T. Bull. Chem. Soc. Japan 75 (2002) 909
9. Heyne K., Nibbering E.T.J., Elsaesser T., Petković M., and Kühn O. J. Phys. Chem. A 108 (2004) 6083
10. Kühn O. J. Phys. Chem. A 106 (2002) 7671
11. Bratos S., Leicknam J.-C., Gallot G., and Ratajczak H. Infrared spectra of hydrogen bonded systems: Theory and experiment. In: Elsaesser T., and Bakker H.J. (Eds). Ultrafast Hydrogen Bond Dynamics and proton Transfer Processes in the Condensed Phase (2002), Kluwer Academic, Dordrecht 5 (chapter 2)
12. Henri-Rousseau O., Blaise P., and Chamma D. Adv. Chem. Phys. 121 (2002) 241
13. Gaigeot M.P., and Sprik M. J. Phys. Chem. B 107 (2003) 10344
14. Rousseau R., Kleinschmidt V., Schmitt U.W., and Marx D. Angew. Chem. Int. Ed. 43 (2004) 4804
15. Sauer J., and Döbler J. ChemPhysChem 6 (2005) 1706
16. M.V. Vener, Proton dynamics in Hydrogen-bonded crystals, Wiley-VCH, Weinheim, 2006, p. 273.
17. Jezierska A., Panek J.J., and Filarowski A. J. Chem. Inform. Model. 47 (2007) 818
18. M.J. Frisch et al., Gaussian 98 (Revision A.7), Gaussian Inc., Pittsburgh, 1998.
19. Paramonov G.K., Naundorf H., and Kühn O. Eur. J. Phys. D 14 (2001) 205
20. Carter S., Culik S.J., and Bowman J.M. J. Chem. Phys. 107 (1997) 10458
21. Schneider W., and Thiel W. Chem. Phys. Lett. 157 (1989) 367
22. Csaszar A.G. Anharmonic molecular force fields. In: Rague-Schleyer P.v. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Hoboken 13
23. Marston C.C., and Balint-Kurti G.G. J. Chem. Phys. 91 (1989) 3571
24. V. May, O. Kühn, Charge and energy transfer dynamics in molecular systems, second revised and enlarged edition, Wiley-VCH, Weinheim, 2004.
25. Laio A., VandeVondele J., and Rothlisberger U. J. Chem. Phys. 116 (2002) 6941
26. Scott W.R.P., Hunenberger P.H., Tironi I.G., Mark A.E., Billeter S.R., Fennen J., Torda A.E., Huber T., Kruger P., and van Gunsteren W.F. J. Phys. Chem. A 103 (1999) 3596
27. CPMD, Tech. Rep., Copyright IBM Corp. 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
28. Becke A. Phys. Rev. A 38 (1988) 3098
29. Lee C., Yang W., and Parr R. Phys. Rev. B 37 (1988) 785
30. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
31. Dickey J.M., and Paskin A. Phys. Rev. 188 (1969) 1407
32. Jezierska A., Panek J.J., Koll A., and Mavri J. J. Chem. Phys. 126 (2007) 205101
33. Stare J., Panek J., Eckert J., Grdadolnik J., Mavri J., and Hadzi D. J. Phys. Chem. A 112 (2008) 1576
34. Locker D.J. J. Phys. Chem. 75 (1971) 1756
35. S. Mukamel, Principles of Nonlinear Optical Spectroscopy, Oxford, New York, 1995.
36. Yan Y., Krishnan G.M., and Kühn O. Chem. Phys. Lett. 464 (2008) 230
37. Novak A. Struct. Bonding 18 (1974) 177
38. Bratos S., Leicknam J.-C., Pommeret S., and Gallot G. J. Mol. Struct. 798 (2004) 197