Synthesis, crystal structure and DFT studies of 3,4-bis-(2-chloro-phenyl)-2-oxa-bicyclo [2.2.1] heptan-6-one

Journal of Molecular Structure

Volumn 920, Issue 1-3, 2009, Pages 114-118

  Hazra, Dipak K ^a   Mukherjee, Monika ^a   Kumar, Subodh ^b  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

^b GURU NANAK DEV UNIVERSITY   (India)

Author keywords

Crystal structure; DFT studies; HOMO LUMO energies; Lactone

Indexed keywords

BINDING SITES; COMPLEXATION; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; SYNTHESIS (CHEMICAL); THREE DIMENSIONAL;

BOAT CONFORMATIONS; CRYSTAL PACKINGS; DFT LEVELS; DFT STUDIES; HOMO-LUMO ENERGIES; HOMO-LUMO GAPS; HYBRID EXCHANGES; KINETIC STABILITIES; LACTONE; LACTONE RINGS; MOLECULAR GEOMETRIES; ORTHORHOMBIC SYSTEMS; SINGLE BONDS; SPACE GROUPS; THREE-DIMENSIONAL NETWORKS; TITLE COMPOUNDS; X-RAY ANALYSIS;

CRYSTAL STRUCTURE;

EID: 59749087839     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.10.033     Document Type: Article

References (27)

1. Burka L.T., Ganguli M., and Wilson B.J. J. Chem. Soc. Chem. Commun. 43 (1983) 3175
2. Murata Y., Kamino T., Aoki T., Hosokawa S., and Kobayashi S. Angew. Chem. Int. Ed. 43 (2004) 3175
3. Peng Z.H., and Woerpel K.A. Org. Lett. 4 (2002) 2945
4. Singh P., Mittal A., and Kumar S. Bioorg. Med. Chem. 15 (2007) 3990
5. Tadano K., Yamada H., Idogaki Y., Ogawa S., and Suami T. Tetrahed. Lett. 29 (1988) 655
6. Whang K., Cooke R.J., Okay G., and Cha J.K. J. Am. Chem. Soc. 112 (1990) 8985
7. Vystorop I.V., Utienyshev A.N., Anisimov V.M., and Kostyanovsky R.G. Mendeleev Commun. 9 6 (1999) 229
8. Cambridge Structural Database (CSD) v 5.29, CCDC, 2008.
9. Vystorop I.V., Lyssenko K.A., and Kostyanovsky R.G. Mendeleev Commun. 11 2 (2001) 49
10. Begley M.J., Bowden M.C., Patel P., and Pattenden G. J. Chem. Soc. Perkin Trans. 1 (1991) 1951
11. Hiller W., Burger K., and Logothetis T. Z. kristallogr. 212 (1997) 64
12. Bruker, SAINT (Version 6.36a) Bruker AXS Inc., Madison, Wisconsin, USA, 2002.
13. Bruker, SMART (Version 5.625) and SADABS (Version 2.03a) Bruker AXS Inc., Madison, Wisconsin, USA, 2001.
14. G.M. Sheldrick, SHELXS97 and SHELXL97: Programs for Crystal Structure Solution and Refinement University of Göttingen, Germany, 1997.
15. Flack H.D. Acta Cryst. A 39 (1983) 876
16. Delley B. Phys. Rev. B 66 (2002) 155125
17. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
18. Becke A.D. Phys. Rev. A 38 (1988) 3098
19. Lee A.C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
20. L.J. Farrugia, ORTEP III (Version 1.06), Department of Chemistry, University of Glasgow, Scotland, UK, 1997.
21. Cremer D., and Pople J.A. J. Am. Chem. Soc. 97 (1975) 1354
22. Esterhuysen C., Bredenkamp M.W., and Lloyd G.O. Acta Cryst. C61 (2005) 032
23. Gowda B.T., Tokarcik M., Kozisek J., Sowmya B.P., and Fuess H. Acta Cryst. E64 (2008) 0950
24. Fun H.K., Chantrapromma S., Patil P.S., Karthikeyan M.S., and Dharmaprakash S.M. Acta Cryst. E64 (2008) 0956
25. Chakraborty S., Ghosh S., Mal D., Koner S., and Mukherjee A.K. Z. Kristallogr. 223 (2008) 478
26. Kim K.H., Han Y.K., and Jung J. Theor. Chem. Acc. 113 (2005) 233
27. Aihara J. J. Phys. Chem. A 103 (1999) 7487