Polyamines - V: The structure of tetramethylene-1,4-bis(N- deoxyglucitolammonium chloride) studied by X-ray diffraction, DFT calculations, NMR and FTIR spectroscopy

Journal of Molecular Structure

Volumn 1020, Issue , 2012, Pages 41-47

  Brycki, Bogumił ^a   Szulc, Adrianna ^a   Kowalczyk, Iwona ^a   Borowiak, Teresa ^a   Dutkiewicz, Grzegorz ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

DFT calculations; Electrostatic interactions; Hydrogen bonds; NMR and FTIR spectra; Tetramethylene 1,4 bis(N deoxyglucitolammonium chloride); X ray diffraction

Indexed keywords

AXIS OF SYMMETRY; DFT CALCULATION; DICATIONS; FT-IR SPECTRUM; FTIR; FTIR SPECTROSCOPY; INTERMOLECULAR HYDROGEN BONDS; ISOLATED MOLECULES; ISOTROPIC SHIELDING; LINEAR CORRELATION; PLANAR CONFORMATIONS; POLYAMINES; SPECIAL POSITIONS; TETRAMETHYLENE-1,4-BIS(N-DEOXYGLUCITOLAMMONIUM CHLORIDE);

CHLORINE COMPOUNDS; COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; X RAY DIFFRACTION;

FOURIER TRANSFORM INFRARED SPECTROSCOPY;

EID: 84862298270     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.03.035     Document Type: Article

References (34)

1. T.F. Tadros Applied Surfactants Principles and Applications 2005 Wiley-VCH Weinheim, Germany
2. C.C. Ruiz, Sugar-based surfactants. Fundamentals and Applications, CRC Press Taylor & Francis Group, Boca Raton, USA, 2009.
3. F.M. Menger, and J.S. Keiper Angew. Chem. Int. Ed. 39 2000 1906
4. R. Zana, J. Xia, Gemini surfactants. Synthesis, interfacial and solution-phase behaviour, and application, Marcel Dekker, Basel, Switzerland, 2004.
5. B. Brycki, I. Kowalczyk, and A. Koziróg Molecules 16 2011 319
6. M.L. Fielden, Ch. Perrin, A. Kremer, M. Bergsma, M.C. Stuart, P. Camilleri, and J.B.F.N. Engeberts Eur. J. Biochem. 268 2001 1269
7. A.J. Kirby, P. Camilleri, J.B.F.N. Engeberts, M.C. Feiters, R.J.M. Nolte, O. Soderman, M. Bergsma, P.C. Bell, M.L. Fielden, C.L. Garcia Rodriguez, P. Guedat, A. Kremer, C. McGregor, C. Perrin, G. Ronsin, and M.C.P. van Eijk Angew. Chem. Int. Ed. 42 2003 1448
8. A. Wagenaar, and J.B.F.N. Engberts Tetrahedron 63 2007 10622
9. M. Bergsma, M.L. Fielden, and J.B.F.N. Engberts J. Colloid Interface Sci. 243 2001 491
10. Agilent Technologies, CrysAlisPro, data collection and data reduction GUI, version 1.171.35.15, 2010.
11. G.M. Sheldrick Acta Crystallogr. A46 1990 467
12. G.M. Sheldrick SHELXL97 1997 University of Göttingen, Germany Program for the Refinement of Crystal Structures
13. C.F. Macrae, I.J. Bruno, J.A. Chisholm, P.R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek, and P.A. Wood J. Appl. Cryst 41 2008 466
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, 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 B.05, Gaussian, Inc., Pittsburgh PA, 2003.
15. A.D. Becke J. Chem. Phys. 98 1993 5648
16. A.D. Becke J. Chem. Phys. 107 1997 8554
17. C. Lee, W. Yang, and C.R. Parr Phys. Rev. B 37 1988 785
18. P.J. Stephens, I.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
19. F. Eckert, and A. Klamt AIChE J. 48 2002 369
20. K. Wolinski, J.F. Hilton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251 (and ref. cited therein)
21. P. Pulay, X. Zhou, G. Fogarasi, in: R. Fausto (Ed.), Recent Experimental and Computational Advances in Molecular Spectroscopy, Kluver Academic; Netherlands, 1993, pp. 88-111.
22. M. Alcolea Palafox, Recent Res. Dev. Phys. Chem. Transworld Research Network, vol. 2, Trivandruw, India, 1998, p. 213.
23. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
24. M. Alcolea Palafox Int. J. Quant. Chem. 77 2000 661
25. M. Alcolea Palafox, and V.K. Rastogi Spectrochim. Acta A 58 2002 411
26. K. Szczepaniak, M.M. Szczesniak, and W.B. Person J. Phys. Chem. A 104 2000 3852
27. K. Szczepaniak, W.B. Person, and D. Hadži J. Phys. Chem. A 109 2005 6710
28. M. Alcolea Palafox, M. Gill, N.J. Nunez, V.K. Rastogi, L. Mittal, and R. Sharma Int. J. Quantum Chem. 103 2005 394
29. Y.I. Binev, M.K. Georgieva, and L.I. Daskalova Spectrochim. Acta A 60 2004 2601
30. R. Dennington II, T. Keith, J. Millan, Gauss View, Version 4.1.2, Semichem. Inc., Shawnee Mission, KS, 2007.
31. J.H. Simpson Organic Structure Determination Using 2-D NMR Spectroscopy 2008 Academic Press Elsevier, Amsterdam
32. R. Ditchfield Mol. Phys. 27 1974 789
33. A. Forsyth, and A.B. Sabag J. Am. Chem. Soc. 119 1997 9483
34. B. Ośmiałowski, E. Kolehmainen, and R. Gawinecki Magn. Res. Chem. 39 2001 334 (and ref. cited therein)