Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen

  • Rakesh Parida
  • G. Naaresh Reddy
  • Ricardo Inostroza-RiveraEmail author
  • Arindam Chakraborty
  • Santanab GiriEmail author
Original Paper
Part of the following topical collections:
  1. QUITEL 2018 (44th Congress of Theoretical Chemists of Latin Expression)


A new magnetic superalkali/superhalogen molecule based on the sandwich complex manganocene is reported. The hydrogen atoms of the cyclopentadienyl rings are periodically substituted with electron-donating and electron-withdrawing ligands (or both) to design substituted manganocene complexes. The substituted manganocene complexes exhibit the properties of superalkali and/or superhalogen depending on the nature of the substituents. The substituents, therefore, act as “switches” that can modify the properties of the parent manganocene moiety by keeping its magnetic nature intact. The substituted complexes also show marked nonlinear optical behavior.


Superalkali Superhalogen NLO property DFT Manganocene 



This work is supported by Department of Science and Technology INSPIRE award no. IFA14-CH-151, Government of India. Recourses and computational facilities of National Institute of Technology Rourkela and DST SERB grant no: SB/FT/CS-002/2014 are also greatly acknowledged. RIR wishes to thank Fondo Interno de la VRIIP-UNAP, para el desarrollo de proyectos internos, VRIIP0112-18.

Supplementary material

894_2019_4100_MOESM1_ESM.docx (2.1 mb)
ESM 1 (DOCX 2109 kb)


  1. 1.
    Gutsev GL, Boldyrev AI (1982) Chem Phys Lett 92:262CrossRefGoogle Scholar
  2. 2.
    Gutsev GL, Boldyrev AI (1985) Adv Chem Phys 61:169Google Scholar
  3. 3.
    Gutsev GL, Boldyrev AI (1987) Russ Chem Rev 56:519CrossRefGoogle Scholar
  4. 4.
    Kçlmel C, Palm G, Ahlrichs R, Bar M, Boldyrev AI (1990) Chem Phys Lett 173:151CrossRefGoogle Scholar
  5. 5.
    Gutsev L, Boldyrev AI (1990) J Phys Chem 94:2256CrossRefGoogle Scholar
  6. 6.
    Gutsev GL, Boldyrev AI (1983) Chem Phys Lett 101:441CrossRefGoogle Scholar
  7. 7.
    Freza S, Skurski P (2010) Chem Phys Lett 487:19CrossRefGoogle Scholar
  8. 8.
    Yang J, Wang X-B, Xing X-P, Wang L-S (2008) J Chem Phys 128:201102CrossRefGoogle Scholar
  9. 9.
    Gutsev GL, Boldyrev AI (1981) Chem Phys 56:277CrossRefGoogle Scholar
  10. 10.
    Bradforth SE, Kim EH, Arnold DW, Neumark DM (1993) J Chem Phys 98:800CrossRefGoogle Scholar
  11. 11.
    Giri S, Behera S, Jena P (2014) Angew Chem Int Ed 53:13916CrossRefGoogle Scholar
  12. 12.
    Wu MM, Wang H, Ko YJ, Kandalam AK, Kiran B, Wang Q, Sun Q, Bowen KH, Jena P (2011) Angew Chem Int Ed 50:2568CrossRefGoogle Scholar
  13. 13.
    Chauhan V, Sahoo S, Khanna SN (2016) J Am Chem Soc 138:1916CrossRefGoogle Scholar
  14. 14.
    Reddy GN, Giri S (2016) Phys Chem Chem Phys 18:24356CrossRefGoogle Scholar
  15. 15.
    Li Z, Yu G, Zhang X, Huang X, Chen W (2017) Phys E 94:204CrossRefGoogle Scholar
  16. 16.
    Parida R, Reddy GN, Ganguly A, Roymahapatra G, Chakraborty A, Giri S (2018) Chem Commun 54:3903CrossRefGoogle Scholar
  17. 17.
    Giri S, Reddy GN, Jena P (2016) J Phys Chem Lett 7:800CrossRefGoogle Scholar
  18. 18.
    Reddy GN, Parida R, Giri S (2017) Chem Commun 53:13229CrossRefGoogle Scholar
  19. 19.
    Giri S, Child BZ, Jena P (2014) ChemPhysChem 15:2903CrossRefGoogle Scholar
  20. 20.
    Behera S, Samanta D, Jena P (2013) J Phys Chem A 117:5428CrossRefGoogle Scholar
  21. 21.
    Samanta D, Wu MM, Jena P (2011) Inorg Chem 50:8918CrossRefGoogle Scholar
  22. 22.
    Yao Q, Fang H, Deng K, Kan E, Jena P (2016) Nanoscale 8:17836CrossRefGoogle Scholar
  23. 23.
    Ding LP, Shao P, Lu C, Zhang FH, Wang LY (2017) Sci Rep 7:45149CrossRefGoogle Scholar
  24. 24.
    Willis M, Götz M, Kandalam AK, Ganteför GF, Jena P (2010) Angew Chem Int Ed 49:8966CrossRefGoogle Scholar
  25. 25.
    Elliot BM, Koyle E, Boldyrev AI, Wang XB, Wang LS (2005) J Phys Chem A 109:11560CrossRefGoogle Scholar
  26. 26.
    Giri S, Behera S, Jena P (2014) J Phys Chem A 118:638CrossRefGoogle Scholar
  27. 27.
    Becke D (1993) J Chem Phys 98:5648CrossRefGoogle Scholar
  28. 28.
    Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785CrossRefGoogle Scholar
  29. 29.
    Fuentealba P, Preuss H, Stoll H, Szentpaly LV (1982) Chem Phys Lett 89:418CrossRefGoogle Scholar
  30. 30.
    Dolg M, Stoll H (1989) Chem Phys 90:1730Google Scholar
  31. 31.
    Kaupp M, Schleyer PVR, Stoll H (1991) Chem Phys 94:1360Google Scholar
  32. 32.
    Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297CrossRefGoogle Scholar
  33. 33.
    Schaefer H, Horn R (1992) J Ahlrichs, Chem Phys 97:2571CrossRefGoogle Scholar
  34. 34.
    Reed E, Curtiss LA, Weinhold F (1988) Chem Rev 88:899CrossRefGoogle Scholar
  35. 35.
    Weinhold FJ (2012) J Comput Chem 33:2363CrossRefGoogle Scholar
  36. 36.
    Gnani E, Reggiani S, Rudan M (2002) Phys Rev B 66:195205CrossRefGoogle Scholar
  37. 37.
    Ko DK, Murry CB (2011) ACS Nano 5:4810CrossRefGoogle Scholar
  38. 38.
    Chen Z, Wannere CS, Corminboeuf C, Puchta R, Schleyer PVR (2005) Chem Rev 105:3842CrossRefGoogle Scholar
  39. 39.
    Botek E, Champagne B, Turki M, Andre JM (2004) J Chem Phys 120:2042CrossRefGoogle Scholar
  40. 40.
    Sucarrat MT, Anglada JM, Luis JM (2011) J Chem Theory Comput 7:3935CrossRefGoogle Scholar
  41. 41.
    Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA et al (2010) Gaussian 09, Revision B.01. Gaussian, Inc, WallingfordGoogle Scholar
  42. 42.
    Nguyen MT, Majumdar D, Leszczynski J, Roszak S (2011) Structure and bonding of simple manganese-containing compounds. Wiley, New YorkGoogle Scholar
  43. 43.
    Switzer ME, Wang R, Rettig MF, Maki AH (1974) J Am Chem Soc 96:7669CrossRefGoogle Scholar
  44. 44.
    Cirera J, Ruiz E (2018) Inorg Chem 57:702CrossRefGoogle Scholar
  45. 45.
    Less RJ, Wilson TC, McPartlin M, Wood PT, Wright DS (2011) Chem Commun 47:10007CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Rakesh Parida
    • 1
  • G. Naaresh Reddy
    • 1
  • Ricardo Inostroza-Rivera
    • 2
    Email author
  • Arindam Chakraborty
    • 3
  • Santanab Giri
    • 4
    Email author
  1. 1.Department of ChemistryNational Institute of Technology RourkelaRourkelaIndia
  2. 2.Facultad de Ciencias de la SaludUniversidad Arturo PratIquiqueChile
  3. 3.Faculty of ScienceJatragachi Pranabananda High SchoolNew Town, KolkataIndia
  4. 4.School of Applied Sciences and HumanitiesHaldia Institute of TechnologyHaldiaIndia

Personalised recommendations