IINS, MIR, and DFT Investigations of Vibrational Spectra of 3,3-Dimethyl-1-Butanol and 3,3-Dimethyl-2-Butanol

• Authors: E. Juszyńska , K. Hołderna-Natkaniec , M. Massalska-Arodź , I. Natkaniec , E. Ściesińska , J. Ściesiński
• Languages of publication: EN

Abstracts

EN

Molecular vibrational spectra in 3, 3-dimethyl-1-butanol, (CH_3)_3 CCH_2CH_2OH, and 3, 3-dimethyl-2-butanol, (CH_3)_3CCHOHCH_3, were measured by the inelastic incoherent neutron scattering and mid infrared spectroscopy and for 3, 3-dimethyl-2-butanol additionally by the far infrared absorption method. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by the density functional theory (DFT/B3LYP/6-311G**) and semi-empirical PM3 calculation methods assuming the isolated molecule approximation.

Keywords

EN

71.15.Pd; 78.70.Nx; 33.20.Ea

Discipline

• 78.70.Nx: Neutron inelastic scattering
• 71.15.Pd: Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
• 33.20.Ea: Infrared spectra

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2008
• Volume: 113
• Issue: 4
• Pages: 1131-1143

Dates

published

2008-04

received

2007-06-03

Contributors

author

E. Juszyńska

• Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russia
• H. Niewodniczański Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland

author

K. Hołderna-Natkaniec

• Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russia
• Institute of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

author

M. Massalska-Arodź

• H. Niewodniczański Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland

author

I. Natkaniec

• H. Niewodniczański Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland

author

E. Ściesińska

• H. Niewodniczański Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland

author

J. Ściesiński

• H. Niewodniczański Institute of Nuclear Physics, PAS, Radzikowskiego 152, 31-342 Kraków, Poland

References

• 1. M. Massalska-Arodź, T. Nakamoto, T. Wasiutyński, J. Mayer, J. Krawczyk, M. Sorai, J. Chem. Thermodyn. 36, 877 (2004)
• 2. E. Juszyńska, M. Massalska-Arodź, P.M. Zieliński, J.Ściesiński, Phase Transit 79, 899 (2006)
• 3. E. Juszyńska, M. Massalska-Arodź, I. Natkaniec, J. Krawczyk, Physica B, in press
• 4. W.B. Nelligan, D.J. LePoire, T.O. Brun, R. Kleb, J. Chem. Phys. 87, 5 (1987)
• 5. I. Natkaniec, S.I. Bragin, J. Brankowski, J. Mayer, in: Proc. ICANS XII Meeting, Abington 1993, RAL Report 94-025, Vol. I., 1994, p. 89
• 6. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, , J.A. Pople, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford CT 2004
• 7. A.D. Becke, Phys. Rev. B 38, 3098 (1988)
• 8. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)
• 9. J. Tomlinson, A.J.J. Ramirez-Cuesta, S.F. Parker,alph a-CLIMAX, ISIS Facility RAL CLRC Chilton
• 10. V.Yu. Kazimirov, I. Natkaniec, Comm. JINR, P14-2003-48, Dubna 3003
• 11. OpenMol, Program version 3.0, Leif Laaksonen, Center for Scientific Computing, Espoo, Finland

Identifiers

DOI

10.12693/APhysPolA.113.1131