Density functional and X-ray diffraction studies of bis(isocinchomeronic acid) trihydrated

Journal of Molecular Structure

Volumn 837, Issue 1-3, 2007, Pages 58-62

  Silva, M Ramos ^a   Silva, P S Pereira ^b   Beja, A Matos ^a   Paixao J A ^a   Justino, L L G ^c   Sobral, A J F N ^c  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b INSTITUTO POLITÉCNICO DE CASTELO BRANCO   (Portugal)

^c UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

2,5 Pyridinedicarboxylic acid; B3LYP calculation; Crystal structure; Hydrogen bonds

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; PYRIDINE; X RAY DIFFRACTION ANALYSIS;

2,5 PYRIDINEDICARBOXYLIC ACID; B3LYP CALCULATION; ZWITTERIONIC FORM;

ORGANIC ACIDS;

EID: 34247281477     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.09.031     Document Type: Article

References (25)

1. Rowsell J.L.C., and Yaghi O.M. Micropor. Mesopor. Mater. 73 (2004) 3
2. Abrahams B.F., Hoskins B.F., Michail D.M., and Robson R. Nature 369 (1994) 727
3. Gardner G.B., Venkataraman D., Moore J.S., and Lee S. Nature 374 (1995) 792
4. Liu Y.-H., Lu Y.-L., Wu H.-C., Wang J.-C., and Lu K.-L. Inorganic Chem. 41 (2002) 2592
5. Eddaoudi M., Kim J., O'Keeffe M., and Yaghi O.M. J. Am. Chem. Soc. 124 (2002) 376
6. Min D., Yoon S.S., Lee C.Y., Han W.S., and Lee S.W. Bull. Korean. Chem. Soc. 22 (2001) 1041
7. Min D., Yoon S.S., Jung D.-Y., Lee C.Y., Kim Y., Han W.S., and Lee S.W. Inorg. Chim. Acta. 324 (2001) 293
8. Rao C.N.R., Natarajan S., Choudhury A., Neeraj S., and Vaidhyanathan R. Acta Cryst. B57 (2001) 1
9. MacDonald J.C., Dorrestein P.C., Pilley M.M., Foote M.M., Lundburg J.L., Henning R.W., Schultz A.J., and Manson J.L. J. Am. Chem. Soc. 122 (2000) 11692
10. Deng Q.-J., Liu Z.-T., and Zeng M.-H. Acta Cryst. E61 (2005) 1514
11. Gao H.-L., Cheng C., Ding B., Shi W., Song H.-B., Cheng P., Liao D.-Z., Yan S.-P., and Jiang Z.-H. J. Mol. Struct. 738 (2005) 105
12. Wei Y., Hou H., Li L., Fan Y., and Zhu Y. Cryst. Growth Des. 5 (2005) 1405
13. Humphrey S.M., and Wood P.T. J. Am. Chem. Soc. 126 (2004) 13236
14. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
15. Spek A.L. HELENA. CAD-4 Data Reduction Program (1997), University of Utrecht, Utrecht, The Netherlands
16. Sheldrick G.M. SHELXS97 & SHELXL97 (1997), Univ. of Gottingen, Germany
17. Becke A.D. Phys. Rev. A 38 (1988) 3098
18. Becke A.D. J. Chem. Phys. 98 (1993) 5648
19. Lee C., Yang W., and Parr R.G. Phys Rev B 37 (1988) 785-789
20. Ditchfield R., Hehre W.J., and Pople J.A. J. Chem. Phys. 54 (1971) 724
21. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
22. Hariharan P.C., and Pople J.A. Theoret. Chim. Acta 28 (1973) 213
23. Clark T., Chandrasekhar J., Spitznagel G.W., and von Schleyer P.R. J. Comput.Chem. 4 (1983) 294
24. Burkert U., and Allinger N.L. Molecular Mechanics ACS Monograph 177 (1982), American Chemical Society, Washington, DC
25. Bernstein J., Davis R.E., Shimoni L., and Chang N.-L. Angew. Chem. Int. Ed. Engl. 34 (1995) 1555