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Zintl superalkalis as building blocks of supersalts

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Abstract

Alkali metal cations and halogen anions are common components of ionic salts. Recently, a new class of salts termed supersalts was reported, each of which contains a superalkali and a superhalogen that mimic an alkali metal cation and a halogen anion, respectively. Using three different functionals, namely B3LYP, wB97X, and M06-2X, we theoretically investigated a new subset of supersalts composed of Zintl-based superalkalis and inorganic superhalogens via computational modeling. The calculated dipole moment and first-order hyperpolarizability values for these supersalts indicate that they present nonlinear optical (NLO) behavior. The supersalts of Zintl superalkalis (Ca2P7, Sr2P7, Ba2P7) and superhalogens (BF4, BeF3, NO3) studied here were found to be stable.

Using the first-principles calculation, a new class of supersalts by using Zintl-based superalkalis and inorganic superhalogens has been designed.

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References

  1. Jena P (2013) J Phys Chem Lett 4:1432

  2. Gutsev GL, Boldyrev AI (1982) Chem Phys Lett 92:262

  3. Gutsev GL, Boldyrev AI (1981) Chem Phys 56:277

  4. Rehm E, Boldyrev AI, Schleyer PVR (1992) Inorg Chem 31:4834

  5. Wu CH, Kudo H, Ihle HR (1979) J Chem Phys 70:1815

  6. Veljkovic M, Neskovic O, Zmbov KF, Miletic M (1996) Rapid Commun Mass Spectrom 10:619

  7. Neskovic O, Veljkovic M, Velickovic S, Petkovska LJ, Peric-Grujic A (2003) Rapid Commun Mass Spectrom 17:212

  8. Yokoyama K, Haketa N, Hasimoto M, Furukawa K, Tanaka H, Kudo H (2000) Chem Phys Lett 320:645

  9. Yokoyama K, Haketa N, Tanaka H, Furukawa K, Kudo H (2000) Chem Phys Lett 330:339

  10. Hou N, Li Y, Wu D, Li ZR (2013) Chem Phys Lett 575:32

  11. Tong J, Li Y, Wu D, Li ZR, Huang XR (2011) J Phys Chem A 115:2041

  12. Tong J, Li Y, Wu D, Wu ZJ (2012) Inorg Chem 51:6081

  13. Tong J, Wu Z, Li Y, Wu D (2013) Dalton Trans 42:577

  14. Sun WM, Li Y, Wu D, Li ZR (2013) J Phys Chem C 117:24618

  15. Wang XB, Ding CF, Wang LS, Boldyrev AI (1999) J Chem Phys 110:4763

  16. Wu MM, Wang H, Ko YJ, Kandalam AK, Kiran B, Wang Q, Sun Q, Bowen KH, Jena P (2011) Angew Chem Int Ed 50:2568

  17. Pathak B, Samanta D, Ahuja R, Jena P (2011) ChemPhysChem 12:2422

  18. Gutsev GL, Rao BK, Jena P, Wang XB, Wang LS (1999) Chem Phys Lett 312:598

  19. Giri S, Behera S, Jena P (2014) J Phys Chem A 118:638

  20. Srivastava AK, Misra N (2014) New J Chem 38:2890

  21. Ulime EA, Pogrebnoi AM, Pogrebnaya TP (2017) Curr J Appl Sci Technol 22:1

  22. Zintl E, Morawietz W (1938) Z Anorg Allg Chem 236:372

  23. Jansen M (1977) Z Anorg Allg Chem 435:13

  24. Khanna SN, Jena P (1992) Phys Rev Lett 69:1664

  25. Khanna SN, Jena P (1995) Phys Rev B Condens Matter Mater Phys 51:13705

  26. Li Y, Wu D, Li ZR (2008) Inorg Chem 47:9773

  27. Yang H, Li Y, Wu D, Li ZR (2012) Int J Quantum Chem 112:770

  28. Srivastava AK, Misra N (2014) Mol Phys 112:2621

  29. Jing YQ, Li ZR, Wu D, Li Y, Wang BQ, Gu FL, Aoki Y (2006) ChemPhysChem 7:1759

  30. Giri S, Reddy GN, Jena P (2016) J Phys Chem Lett 7:800

  31. Chapman DJ, Sevov SC (2008) Inorg Chem 47:6009

  32. Ugrinov A, Sevov SC (2003) J Am Chem Soc 125:14059

  33. Knapp CM, Large JS, Rees NH, Goicoechea JM (2011) Dalton Trans 40:735

  34. Knapp C, Zhou B, Denning MS, Rees NH, Goicoechea JM (2010) Dalton Trans 39:426

  35. Feierabend M, Von-Hänisch C (2014) Chem Commun 50:4416

  36. Zhou B, Denning MS, Jones C, Goicoechea JM (2009) Dalton Trans 9:1571

  37. Dolyniuk JA, Kovnir K (2013) Crystals 3:431

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

  39. Lee C, Yang W, Parr RG (1988) Phys Rev B Condens Matter Mater Phys 37:785

  40. Chai JD, Head-Gordon M (2008) J Chem Phys 128:084106

  41. Zhao Y, Truhlar DG (2006) Theor Chem Accounts 120:215

  42. Weigand F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297

  43. 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., Wallingford

  44. Boyle NMO, Tenderholt AL, Langner KM (2008) J Comput Chem 29:839

  45. Read AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899

  46. Kleinman DA (1962) Phys Rev 126:1977

  47. Adant C, Dupuis M, Bredas JL (1995) Int J Quantum Chem 56:497

  48. Turbervill RS, Goicoechea PJM (2012) Chem Commun 48:1470

  49. Behera S, Samanta D, Jena P (2013) J Phys Chem A 117:5428

  50. Paduani C, Jena P (2012) J Phys Chem A 116:1469

  51. Saravana Kumar G, Murugakoothan P (2015) AIP Conf Proc 1665:100006

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Acknowledgements

This work is supported by a Department of Science and Technology INSPIRE award (no. IFA14-CH-151) from the Government of India. Utilization of the resources and computational facilities of the National Institute of Technology Rourkela are also acknowledged.

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Authors and Affiliations

  1. Department of Chemistry, National Institute of Technology Rourkela, Odisha, 769008, India

    G. Naaresh Reddy, A. Vijay Kumar, Rakesh Parida & Santanab Giri

  2. Department of Chemistry, Utkal University, Vani Vihar Bhubaneswar, Odisha, 751004, India

    A. Vijay Kumar

  3. Faculty of Science, Jatragachi Pranabananda High School, New Town, Kolkata, 700161, India

    Arindam Chakraborty

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  1. G. Naaresh Reddy
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  2. A. Vijay Kumar
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  3. Rakesh Parida
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  5. Santanab Giri
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Correspondence to Arindam Chakraborty or Santanab Giri.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Reddy, G.N., Kumar, A.V., Parida, R. et al. Zintl superalkalis as building blocks of supersalts. J Mol Model 24, 306 (2018). https://doi.org/10.1007/s00894-018-3806-5

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  • DOI: https://doi.org/10.1007/s00894-018-3806-5

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