Skip to main content
SpringerLink
Log in

Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [ReOBr2(hmquin-7-COOH)(AsPh3)]

  • Original Research
  • Published:
Structural Chemistry Aims and scope Submit manuscript

Abstract

The reaction of [ReOBr3(AsPh3)2] with 8-hydroxy-2-methylquinoline-7-carboxylic acid (Hhmquin-7-COOH) has been examined and the [ReOBr2(hmquin-7-COOH)(AsPh3)] complex has been obtained. It was characterized by IR, UV–vis spectroscopy, and single crystal X-ray analysis. The nature of the frontier orbitals and the electronic transitions involved in the absorption spectrum have been studied by means of density functional and time-dependent density functional calculations.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

References

  1. Holm RH (1987) Chem Rev 87:1401. doi:10.1021/cr00082a005

    Article  CAS  Google Scholar 

  2. Romão CC, Kühn FE, Hermann WA (1997) Chem Rev 97:3197. doi:10.1021/cr9703212

    Article  Google Scholar 

  3. Seymore SB, Brown SN (2000) Inorg Chem 39:325. doi:10.1021/ic990851b

    Article  CAS  Google Scholar 

  4. Kühn FE, Scherbaum A, Herrmann WA (2004) J Organomet Chem 689:4149. doi:10.1016/j.jorganchem.2004.08.018

    Article  Google Scholar 

  5. Kirillov AM, Haukka M, Kirillova MV, Pombeiro AJL (2005) Adv Synth Catal 347:1435. doi:10.1002/adsc.200505092

    Article  CAS  Google Scholar 

  6. Volkert W, Goeckeler WF, Ehrhardt GJ, Ketring AR (1991) J Nucl Med 32:174

    CAS  Google Scholar 

  7. Deutsch EA, Libson K, Vanderheyden JL (1990) Technetium and rhenium in chemistry and nuclear medicine. Raven Press, New York

    Google Scholar 

  8. Machura B, Michalik S, Kruszynski R, Kusz J (2007) Polyhedron 26:2837. doi:10.1016/j.poly.2007.01.054

    Article  CAS  Google Scholar 

  9. Machura B, Kruszynski R (2007) Polyhedron 26:3686. doi:10.1016/j.poly.2007.03.058

    Article  CAS  Google Scholar 

  10. Gancheff J, Kremer C, Kremer E, Ventura ON (2002) J Mol Struct THEOCHEM 580:107. doi:10.1016/S0166-1280(01)00601-7

    Article  CAS  Google Scholar 

  11. Rouschias G, Wilkinson G (1966) J Chem Soc A 465. doi:10.1039/j19660000465

  12. Mekouar K (1998) J Med Chem 41:2846. doi:10.1021/jm980043e

    Article  CAS  Google Scholar 

  13. STOE Cie (1999) X-RED. Version 1.18. STOE & Cie GmbH, Darmstadt, Germany

    Google Scholar 

  14. Sheldrick GM (1990) Acta Crystallogr A46:467

    CAS  Google Scholar 

  15. Sheldrick GM (1997) SHELXL97. Program for the refinement of crystal structures. University of Göttingen, Germany

    Google Scholar 

  16. Sheldrick GM (1990) SHELXTL: release 4.1 for Siemens crystallographic research systems

  17. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, 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 JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, Revision B.03. Gaussian, Inc., Pittsburgh PA

  18. Becke AD (1993) J Chem Phys 98:5648. doi:10.1063/1.464913

    Article  CAS  Google Scholar 

  19. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785. doi:10.1103/PhysRevB.37.785

    Article  CAS  Google Scholar 

  20. Casida ME (1996) In: Seminario JM (ed) Recent developments and applications in modern density functional theory. Theoretical and computational chemistry, vol 4. Elsevier, Amsterdam

    Google Scholar 

  21. Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213. doi:10.1007/BF00533485

    Article  CAS  Google Scholar 

  22. Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J Comput Chem 22:976. doi:10.1002/jcc.1058

    Article  CAS  Google Scholar 

  23. Hay PJ, Wadt WR (1985) J Chem Phys 82:299. doi:10.1063/1.448975

    Article  CAS  Google Scholar 

  24. Eichkorn K, Weigend F, Treutler O, Ahlrichs R (1997) Theor Chem Acc 97:119. doi:10.1007/s002140050244

    CAS  Google Scholar 

  25. Glendening ED, Reed AE, Carpenter JE, Weinhold F (1988) NBO (version 3.1). Theoetical Chemistry Institute, University of Wisconsin, Madison

    Google Scholar 

  26. Reed E, Curtiss LA, Weinhold F (1988) Chem Rev 88:899. doi:10.1021/cr00088a005

    Article  CAS  Google Scholar 

  27. Nakamoto K (1986) Infrared and Raman spectra of inorganic and coordination compounds, 4th edn. Wiley-Interscience, New York

    Google Scholar 

  28. Wei L, Babich J, Zubieta J (2005) Inorg Chim Acta 358:2413. doi:10.1016/j.ica.2005.03.037

    Article  CAS  Google Scholar 

  29. Mazzi U, Refosco F, Tisato F, Bandoli G, Nicolini M (1986) J Chem Soc Dalton Trans 1623. doi:10.1039/dt9860001623

  30. Desiraju GR, Steiner T (1999) The weak hydrogen bond in structural chemistry and biology. Oxford University Press, Oxford

    Google Scholar 

  31. Jeffrey GA, Saenger W (1994) Hydrogen bonding in biological structures. Springer-Verlag, Berlin

    Google Scholar 

  32. Mayer JM (1988) Inorg Chem 27:3899. doi:10.1021/ic00295a006

    Article  CAS  Google Scholar 

  33. Fletcher SR, Skapski AC (1972) J Chem Soc Dalton 1073

  34. Shuter E, Hoveyda HR, Karunaratne V, Retting SJ, Orvig C (1996) Inorg Chem 35:368. doi:10.1021/ic9507528

    Article  CAS  Google Scholar 

  35. Kuznetsov ML, Pombeiro AJL (2003) J Chem Soc Dalton Trans 738

Download references

Acknowledgments

The Gaussian03 calculations were carried out in the Wrocław Centre for Networking and Supercomputing, WCSS, Wrocław, Poland.

Author information

Authors and Affiliations

  1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland

    B. Machura

  2. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006, Katowice, Poland

    J. Kusz

  3. Department of Organic Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland

    D. Tabak

Authors
  1. B. Machura
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. J. Kusz
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. D. Tabak
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to B. Machura.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Machura, B., Kusz, J. & Tabak, D. Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [ReOBr2(hmquin-7-COOH)(AsPh3)]. Struct Chem 20, 361–368 (2009). https://doi.org/10.1007/s11224-008-9390-z

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11224-008-9390-z

Keywords

Search

Navigation