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Structure and coordination in mono and dinuclear Zn(II)-pyrrolidine dithiocarbamate complexes

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Abstract

The structures of the chelate Zn(PDTC)2 and its dimeric form Zn2(PDTC)4 are investigated theoretically at B3LYP/cc-pVDZ level. The natural bond orbital (NBO) analysis has been performed to explore the metal–ligand coordination of these chelates. In Zn(PDTC)2, the sulfur atoms mainly use 3p sub-shells to coordinate with mixed (4s + 4p x  + 4p y  + 4p z ) orbital of zinc having sp 3 hybridization. In Zn2(PDTC)4, each zinc atom coordinates with one terminal and two bridging PDTC ligands. The contribution of bridging sulfur atoms in chelation is much more than terminal sulfurs. The bridging sulfur atoms use 3s and 3p sub-shells to coordinate with 4s and 4p sub-shells of metal center zinc. The charge transfer interactions between sulfur and metal center involving 4d, 5s, and 5p sub-shells of zinc are much feeble compared to those involving 4s and 4p sub-shells of zinc.

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References

  1. Nieuwenhuizen PJ, Timal S, Haasnoot JG, Spek AL, Reedijk J (1997) Chem Eur J 3:1846

    Article  CAS  Google Scholar 

  2. Nieuwenhuizen PJ, Ehlers AW, Haasnoot JG, Janse SR, Reedijk J, Baerends EJ (1999) J Am Chem Soc 121:163

    Article  CAS  Google Scholar 

  3. Nieuwenhuizen PJ (2001) Appl Catal A 207:55

    Article  CAS  Google Scholar 

  4. Debnath SC, Basu DK (2003) J Appl Polym Sci 52:597

    Article  Google Scholar 

  5. Ouyang C, Wang S, Zhang Y, Zhang Y (2006) Polym Degrad Stab 91:795

    Article  CAS  Google Scholar 

  6. Kurian JK, Peethambaran NR, Mary KC, Kuriakose B (2000) J Appl Polym Sci 78:304

    Article  CAS  Google Scholar 

  7. Oliveira MRL, Perpetuo GJ, Janczak J, Rubinger MMM (2007) Polyhedron 26:163

    Article  Google Scholar 

  8. Nieuwenhuizen PJ, Ehlers AW, Hofstraat JW, Janse SR, Nielen MWF, Reedijk J, Baerends EJ (1998) Chem Eur J 4:1816

    Article  CAS  Google Scholar 

  9. Agarwal S, Aggarwal SG, Singh P (2005) Talanta 65:104

    CAS  Google Scholar 

  10. Vermeulen LA, Reinecke AJ, Reinecke SA (2001) Ecotoxicol Environ Saf B 48:183

    Article  CAS  Google Scholar 

  11. Paz FAA, Neves MC, Trindade T, Klinowski J (2003) Acta Crystallogr E59:m1067

    Google Scholar 

  12. Munoz C, Pascual-Salcedo D, Castellanos MC, Alfranca A, Aragones J, Vara A, Redondo JM, de Landazuri MO (1996) Blood 88:3482

    CAS  Google Scholar 

  13. Cvek B, Dvorak Z (2007) Curr Pharm Des 13:3155

    Article  CAS  Google Scholar 

  14. Kim CH, Kim JH, Hsu CY, Ahn YS (1999) FEBS Lett 449:28

    Article  CAS  Google Scholar 

  15. Kim CH, Kim JH, Lee J, Ahn YS (2003) Toxicol Appl Pharmacol 190:189

    Article  CAS  Google Scholar 

  16. Camps M, Boothroyd JC (2001) Exp Parasitol 98:206

    Article  CAS  Google Scholar 

  17. Kang MS, Choi EK, Choi DH, Ryu SY, Lee HH, Kang HC, Koh JT (2008) FEMS Microbiol Lett 280:250

    Article  CAS  Google Scholar 

  18. Choi EK, Lee HH, Kang MS, Kim BG, Lim HS, Kim SM, Kang IC (2010) J Microbiol 48:40

    Article  CAS  Google Scholar 

  19. Vesna M, Di C, Lorena G, Alejandro D, Dolores F, Ping DQ (2008) Toxicol Appl Pharmacol 231(1):24

    Article  Google Scholar 

  20. Shahid M, Rüffer T, Lang H, Awan SA, Ahmad S (2009) J Coord Chem 62:440

    Article  CAS  Google Scholar 

  21. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, 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.01. Gaussian, Inc, Pittsburgh

    Google Scholar 

  22. Hoyau S, Ohanessian G (1997) Chem Phys Lett 280:266

    Article  CAS  Google Scholar 

  23. Kemper PR, Weis P, Bowers MT, Maitre P (1998) J Am Chem Soc 120:13494

    Article  CAS  Google Scholar 

  24. Alcamí M, Luna A, Mó O, Yáñez M, Boutreau L, Tortajada J (2002) J Phys Chem A 106:2641

    Article  Google Scholar 

  25. González L, Mó O, Yáñez M (1997) J Comput Chem 18:1124

    Article  Google Scholar 

  26. González L, Mó O, Yáñez M (1998) J Chem Phys 109:139

    Article  Google Scholar 

  27. González L, Mó O, Yáñez M (1997) J Phys Chem A 101:9710

    Article  Google Scholar 

  28. Becke AD (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  29. Lee C, Yang W, Parr RG (1998) Phys Rev B 37:785

    Article  Google Scholar 

  30. Dunning TH (1989) J Chem Phys 90:1007

    Article  CAS  Google Scholar 

  31. Woon DE, Dunning TH (1993) J Chem Phys 98:1358

    Article  CAS  Google Scholar 

  32. Reed AE, Weinstock RB, Weinhold F (1985) J Chem Phys 83:735

    Article  CAS  Google Scholar 

  33. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, 700032, Kolkata, India

    Deepanwita Ghosh, Kaushik Sen & Abhijit K. Das

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  1. Deepanwita Ghosh
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  2. Kaushik Sen
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  3. Abhijit K. Das
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Correspondence to Abhijit K. Das.

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Ghosh, D., Sen, K. & Das, A.K. Structure and coordination in mono and dinuclear Zn(II)-pyrrolidine dithiocarbamate complexes. Struct Chem 23, 227–235 (2012). https://doi.org/10.1007/s11224-011-9863-3

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  • DOI: https://doi.org/10.1007/s11224-011-9863-3

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