Structure and vibrational spectra of 1,4-dimethylpiperazine di-betaine dihydrate

Journal of Molecular Structure

Volumn 887, Issue 1-3, 2008, Pages 92-99

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

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1,4 Dimethylpiperazine betaines; B3LYP 6 31G(d,p) calculations; FTIR spectrum; Hydrogen bonds; X ray diffraction

Indexed keywords

COMPUTER NETWORKS; CRYSTALLOGRAPHY; HYDROCARBONS; HYDROGEN; MOLECULAR SPECTROSCOPY;

1,4-DIMETHYLPIPERAZINE BETAINES; B3LYP/6-31G(D,P) CALCULATIONS; DIHYDRATE; FTIR SPECTRUM; X-RAY DIFFRACTION;

HYDROGEN BONDS;

EID: 51249111991     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.10.022     Document Type: Article

References (35)

1. Eliel E.L., Wilen S.H., and Mander L.N. Stereochemistry of Organic Compounds (1994), Wiley, New York
2. In: Jauristi E. (Ed). Conformational Behaviour of Six-membered Rings Analysis, Dynamic and Stereoelectronics Effects (1995), VCH Publisher, New York
3. Eicher T., and Hauptmann S. The Chemistry of Heterocycles (1995), G. Thieme Verlag, Stuttgard
4. In: Stahl P.H., and Wermuth C.G. (Eds). Handbook of Pharmaceutical Salts Properties, Selection and Use (2002), Wiley-VCH, Weinheim
5. In: Abraham J.D. (Ed). Burger's Medical Chemistry and Drug Discovery (2003), Wiley-Interscience, Hoboken, NY
6. Parkin A., Oswald I.D.H., and Parsons S. Acta Crystallogr. B60 (2004) 219
7. Allinger N.L., Carpenter J.G.D., and Karkowski F.M. Tetrahedron Lett. (1964) 3345
8. Ottaviani P., Caminati W., and Millemaggi A. J. Mol. Struct. 780-781 (2006) 22
9. Belostotskii A.M., Gottlieb H.E., Aped P., and Hassner A. Chem. Eur. J. 5 (1999) 449
10. Freeman F., Tsegai Z.M., Kasner M.L., and Hehre W.J. J. Chem. Educ. 77 (2000) 661
11. Topsom R.D. Prog. Phys. Org. Chem. 12 (1976) 1
12. Kaloustian M.K., Denis N., Mager S., Evans S.A., Alcudia F., and Eliel E.L. J. Am. Chem. Soc. 98 (1976) 956
13. Dega-Szafran Z., Jaskólski M., Kurzyca I., Barczyński P., and Szafran M. J. Mol. Struct. 614 (2002) 23
14. Dega-Szafran Z., Katrusiak A., and Szafran M. J. Mol. Struct. 797 (2006) 82
15. KUMA KM4 CCD Software, version 161, Kuma Diffraction, Wroclaw, Poland, 1999.
16. Sheldrick G.M. SHELXS-97, Program for Solution of the Crystal Structures (1997), University of Göttingen, Germany
17. Sheldrick G.M. SHELXL-97, Program for Crystal Structure Refinement (1997), University of Göttingen, Germany
18. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. GAUSSIAN 03, Revision D.02 (2004), Gaussian, Inc., Wallingford, CT
19. Becke A.D. J. Chem. Phys. 98 (1993) 5648
20. Becke A.D. J. Chem. Phys. 107 (1997) 8554
21. Lee C., Yang W., and Parr G.R. Phys. Rev. B 37 (1988) 785
22. Hehre W.J., Random L., Schleyer P.V.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), Wiley, New York
23. Delpuech J.-J., and Deschamps M.-N. Tetrahedron 34 (1978) 3017
24. Tolsky G. Derivative Spectroscopy (1994), VGR, Wenheim
25. Pulay P., Zhou X., and Fogarasi G. In: Fausto R. (Ed). Recent Experimental and Computational Advances in Molecular Spectroscopy (1993), Kluver Academic, Netherlands 88
26. Alcolea Palafox M. Recent Res. Dev. Phys. Chem. 2 (1998) 213
27. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
28. Alcolea Palafox M., and Rastogi V.K. Spectrochim. Acta A 58 (2002) 411
29. Szczepaniak K., Szczesniak M.M., and Person W.B. J. Phys. Chem. A 104 (2000) 3852
30. Szczepaniak K., Person W.B., and Hadži D. J. Phys. Chem. A 109 (2005) 6710
31. Alcolea Palafox M., Gill M., Nunez N.J., Rastogi V.K., Mittal L., and Sharma R. Int. J. Quantum Chem. 103 (2005) 394
32. Binev Y.I., Georgieva M.K., and Daskalova L.I. Spectrochim. Acta A 60 (2004) 2601
33. Szafran M., Koput J., Dega-Szafran Z., and Katrusiak A. J. Mol. Struct. 797 (2006) 66
34. Szafran M., Bartoszak-Adamska E., Koput J., and Dega-Szafran Z. J. Mol. Struct. 844-845 (2007) 140
35. Smith E., and Dent G. Modern Raman Spectroscopy. A Practical Approach (2006), Wiley, Hoboken, NJ