Structural and spectroscopic studies of the 1:1 complex of meso-tartaric acid with 1,4-dimethylpiperazine di-betaine

Journal of Molecular Structure

Volumn 920, Issue 1-3, 2009, Pages 202-207

  Dega Szafran, Z ^a   Katrusiak, A ^a   Szafran, M ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1,4 Dimethylpiperazine di betaine; DFT calculations; Hydrogen bonds; meso Tartaric acid; Vibrational spectra; X ray diffraction

Indexed keywords

ACIDS; BINDING SITES; COMPLEXATION; CRYSTAL STRUCTURE; DIFFRACTION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN; MOLECULAR SPECTROSCOPY; NONMETALS; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; SPECTROSCOPIC ANALYSIS; SULFUR COMPOUNDS; VIBRATIONAL SPECTRA; X RAY ANALYSIS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS;

1,4-DIMETHYLPIPERAZINE DI-BETAINE; B3LYP/6-31G; CHAIR CONFORMATIONS; CHIRAL COMPLEXES; DFT CALCULATIONS; DOUBLE BONDS; FT-IR SPECTRUMS; INFINITE CHAINS; INVERSION CENTERS; ISOSTRUCTURAL; L-TARTARIC ACIDS; MESO-TARTARIC ACID; PIPERAZINE RINGS; SINGLE BONDS; SPACE GROUPS; SPECTROSCOPIC STUDIES;

HYDROGEN BONDS;

EID: 59749088232     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.10.055     Document Type: Article

References (26)

1. Eliel E.L., Wilen S.H., and Mander L.N. Stereochemistry of Organic Compounds (1994), Wiley, New York
2. Gawroński J., and Gawrońska K. Tartaric and Malic Acids in Synthesis (1999), Wiley, New York
3. Kroon J., Peerdeman A.F., and Bijoet J.M. Acta Crystallogr. 19 (1965) 293
4. Bootsma G.A., and Schoone J.C. Acta Crystallogr. 22 (1967) 522 and refs cited therein
5. Stouten P.F.W., Kroon-Batenburg L.M.J., and Kroon J. J. Mol. Struct. (Theochem) 200 (1989) 169
6. Dega-Szafran Z., Dutkiewicz G., Kosturkiewicz Z., and Szafran M. J. Mol. Struct. 641 (2002) 251
7. Dega-Szafran Z., Dutkiewicz G., Kosturkiewicz Z., and Szafran M. J. Mol. Struct. 889 (2008) 286
8. Dega-Szafran Z., Katrusiak A., and Szafran M. J. Mol. Struct. 891 (2008) 258
9. Dega-Szafran Z., Katrusiak A., and Szafran M. J. Mol. Struct. 892 (2008) 353
10. Dega-Szafran Z., Jaskólski M., Kurzyca I., Barczyński P., and Szafran M. J. Mol. Struct. 614 (2002) 23
11. KUMA KM4 CCD Software, version 161, Kuma Diffraction, Wroclaw, Poland 1999.
12. Sheldrick G.M. SHELXS-97, Program for Solution of the Crystal Structures (1997), University of Göttingen, Germany
13. Sheldrick G.M. SHELXL-97, Program for Crystal Structure Refinement (1997), University of Göttingen, Germany
14. 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.02, Gaussian, Inc., Wallingford CT, 2004.
15. Becke A.D. J. Chem. Phys. 98 (1993) 5648
16. Becke A.D. J. Chem. Phys. 107 (1997) 8554
17. Lee C., Yang W., and Parr G.R. Phys. Rev. B 37 (1988) 785
18. Hehre W.J., Random L., Schleyer P.V.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), Wiley, New York
19. Dega-Szafran Z., Katrusiak A., and Szafran M. J. Mol. Struct. 887 (2008) 92
20. Serjeant E.P., and Dempsey B. Ionisation Constants of Organic Acids in Aqueous Solution (1979), Pergamon Press, Oxford
21. Hadži D. Pure Appl. Chem. 11 (1965) 435
22. Hadži D., and Kobilarov N. J. Chem. Soc. A (1966) 439
23. In: Schrader B. (Ed). Infrared and Raman Spectroscopy. Methods and Applications (1995), VCH, Weinheim
24. Maddams W.F., and Southon M.J. Spectrochim. Acta 38A (1992) 459
25. Talsky G. Derivative Spectrophotometry (1994), VCR, Weinheim
26. Katrusiak A. J. Mol. Graph. Modell. 19 (2001) 363