Molecular structure and hydrogen bonding of 2-aminoethanol, 1-amino-2-propanol, 3-amino-1-propanol, and binary mixtures with water studied by fourier transform near-infrared spectroscopy and density functional theory calculations

Applied Spectroscopy

Volumn 64, Issue 3, 2010, Pages 351-358

  Haufa, Krzysztof Zdzisław ^a   Czarnecki, Mirosław Antoni ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

1 amino 2 propanol; 2 aminoethanol; 2D COS; 3 amino 1 propanol; Aminoalcohol water binary mixtures; Chemometrics; Density functional theory; Dft calculations; Fourier transform near infrared spectroscopy; Ft nir spectroscopy; Hydrogen bonding; Two dimensional correlation analy sis

Indexed keywords

BINARY MIXTURES; BINS; CHEMICAL BONDS; DIMERS; ETHANOLAMINES; FOURIER TRANSFORMS; HYDROGEN BONDS; INFRARED DEVICES; LIQUIDS; MIXTURES; MOLECULAR STRUCTURE; MOLECULES; NEAR INFRARED SPECTROSCOPY; TEMPERATURE; WATER CONTENT;

1 AMINO 2 PROPANOLS; 2-AMINOETHANOL; 3 AMINO 1 PROPANOLS; CHEMOMETRICS; DFT CALCULATION; FOURIER TRANSFORM NEAR INFRARED SPECTROSCOPY; FT-NIR SPECTROSCOPY; TWO-DIMENSIONAL CORRELATION;

DENSITY FUNCTIONAL THEORY;

EID: 77950289201     PISSN: 00037028     EISSN: None     Source Type: Journal    
DOI: 10.1366/000370210790918445     Document Type: Article

References (32)

1. C.F. C. P. Silva, M. T. L. S. Duarte, and R. Fausto, J. Mol. Struct. 482-483, 591 (1999).
2. C. Cacela, L. M. Duarte, and R. Fausto, Spectrochim. Acta, Part A 56, 1051 (2000).
3. R. Fausto, C. Cacela, and M. L. Duarte, J. Mol. Struct. 550-551, 365 (2000).
4. C. Cacela, R. Fausto, and M. L. Duarte, Vib. Spectrosc. 26, 113 (2001).
5. S. C. C. Nunes, M. E. S. Eusébio, A. J. L. Jesus, M. T. S. Rosado, and J. S. Redinha, J. Mol. Struct. 863, 73 (2008).
6. R. E. Penn and R. F. Curl, J. Chem. Phys. 55, 651 (1971).
7. K. M. Marstokk and H. Møllendal, J. Mol. Struct. 35, 57 (1976).
8. M. A. McMahan, S. D. Sharma, and R. F. Curl, J. Mol. Spectrosc. 75, 220 (1979).
9. M. Przeslawska, S. M. Melikowa, P. Lipkowski, and A. Koll, Vib. Spectrosc. 20, 69 (1999).
10. A. M. Kelterer, M. Flock, and M. Ramek, J. Mol. Struct. 276, 61 (1992).
11. Y. Y. Kharitonov, E. G. Khoshabova, and M. N. Rodnikova, Rus. Chem. Bull. 39, 1190(1990).
12. M. J. Tubergen, C. R. Torok, and R. J. Lavrich, J. Chem. Phys. 119, 8397 (2003).
13. S. T. Mulla and C. I. Jose, J. Chem. Soc. Faraday Trans. 1 82, 691 (1986).
14. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, et al., Gaussian 98 (Gaussian, Inc., Pittsburgh, PA, 1998).
15. I. Noda, Appl. Spectrosc. 47, 1329 (1993).
16. I. Noda, Appl. Spectrosc. 54, 994 (2000).
17. S. Wold, K. Esbensen, and P. Geladi, Chemom. Intell. Lab. Syst. 2, 37 (1987).
18. H. R. Keller and D. L. Massait, Chemom. Intell. Lab. Syst. 12, 209 (1992).
19. R. Tauler, B. Kowalski, and S. Fleming, Anal. Chem. 65, 2040 (1993).
20. R. Tauler, A. Izquiedoro-Ridorsa, and E. Casassas, Chemom. Intell. Lab. Syst. 18, 293 (1993).
21. M. A. Czamecki, D. Wojtków, and K. Haufa, Chem. Phys. Lett. 431, 294 (2006).
22. M. A. Czamecki and K. Orzechowski, J. Phys. Chem. A 107, 1119 (2003).
23. D. Wojtków and M. A. Czamecki, Appl. Spectrosc. 61, 928 (2007).
24. J. Workman, Jr. and L. Weyer, Practical Guide to Interpretative Near-Infrared Spectroscopy (CRC Press, Taylor & Francis Group, LLC, Boca Raton, FL, 2008).
25. M. A. Czamecki and D. Wojtków, J. Phys. Chem. A 108, 2411 (2004).
26. D. Wojtków and M. A. Czamecki, J. Phys. Chem. A 109, 8218 (2005).
27. D. Wojtków and M. A. Czamecki, J. Phys. Chem. A 110, 10552 (2006).
28. M. A. Czamecki and D. Wojtków, J. Mol. Struct. 883-884, 203 (2008).
29. M. A. Czamecki, Chem. Phys. Lett. 368, 115 (2003).
30. Y. Merchal and A. Witkowski, J. Chem. Phys. 48, 3697 (1968).
31. P. L. Huyskens, M. Cl. Haulait-Pirson, I. Hanssens, and J. Mullens, J. Phys. Chem. 84, 28 (1980).
32. K. Z. Haufa and M. A. Czamecki, Vib. Spectrosc. 51, 80 (2009).