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A new pentacoordinate polymeric copper(II) complex with 2-amino-2-methyl-1,3-propandiol: Structural investigations using XRD and DFT

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Abstract

A novel mononuclear copper complex [Cu(NH2mpdH)(NH2mpd)2Cl] (1) is synthesized from 2-amino-2-methyl-1,3-propandiol (ampdH4). The crystal structure of (1) is determined using X-ray diffraction studies. The copper complex crystallizes in the triclinic space group P-1(2) with a = 6.10.48(4) Å, b = 10.0915(7) Å, c = 10.9249(9) Å, α = 95.925(6)°, β = 101.830(6)°, γ = 90.637(5)°, V = 649.53(95) Å3 and Z = 2. The central copper(II) atom in (1) is coordinated by three oxygen and two nitrogen atoms possessing a five-coordinate distorted square pyramidal geometry arranged in a one dimensional polymeric chain. The ground state geometry of the mononuclear copper complex is optimized using the DFT/B3LYP/6-31G** (LANL2DZ) level of theory. Intra-molecular charge transfer is investigated based on the frontier molecular orbitals. The distribution pattern of the highest occupied molecular orbital and the lowest unoccupied molecular orbital is studied. Absorption spectra are computed using The time dependent density functional theory (TDDFT). The absorption wavelengths are calculated using different functionals, i.e., BHandHLYP, CAM-B3LYP, and LC-BLYP.

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References

  1. M. A. Tsiaggali, E. G. Andreadou, A. G. Hatzidimitriou, A. A. Pantazaki, and P. Aslanidis, J. Inorg. Biochem., 121, 121 (2013).

    Article  CAS  Google Scholar 

  2. D. S. Badiger, R. S. Hunoor, B. R. Patil, R. S. Vadavi, C. V. Mangannavar, I. S. Muchchandi, Y. P. Patil, M. Nethaji, and K. B. Gudasi, Inorg. Chim. Acta, 384, 197 (2012).

    Article  CAS  Google Scholar 

  3. O. A. El-Gammal, G. M. Abu El-Reash, and M. M. El-Gamil, Spectrochim. Acta, Part A, 96, 444 (2012).

    Article  CAS  Google Scholar 

  4. Mohan N. Patel, Hardik N. Joshi, and Chintan R. Patel, Spectrochim. Acta, Part A, 104, 48 (2013).

    Article  CAS  Google Scholar 

  5. S. Sayen, A. Carlier, M. Tarpin, and E. Guillon, J. Inorg. Biochem., 120, 39 (2013).

    Article  CAS  Google Scholar 

  6. A. Kumar, H. Mayer-Figge, W. S. Sheldrick, and N. Singh, Eur. J. Inorg. Chem., 2720 (2009).

  7. a)_T. Hou, J. Bian, X. Yue, S. Yue, and J. Ma, Inorg. Chim. Acta, 394, 15 (2013).

    Article  CAS  Google Scholar 

  8. D. Volz, M. Nieger, J. Friedrichs, T. Baumann, and S. Bra se, Langmuir, 29, 3034 (2013).

    Article  CAS  Google Scholar 

  9. L. H. He, J. L. Chen, F. Zhang, X. F. Cao, X. Z. Tan, X. X. Chen, G. Rong, P. Luo, and H. R. Wen, Inorg. Chem. Commun., 21, 125 (2012).

    Article  CAS  Google Scholar 

  10. J. Madarasz, P. Bombicz, M. Czugler, and G. Pokol, Polyhedron, 19, 457 (2000).

    Article  CAS  Google Scholar 

  11. a)_S. Naiya, S. Biswas, M. G. B. Drew, C. J. G. García, and A. Ghosh, Inorg. Chim. Acta, 377, 26 (2011).

    Article  CAS  Google Scholar 

  12. X. Zhu, N. Wang, B. Li, H. Zhang, Y. Luo, Y. Pang, and D. Tian, Inorg. Chim. Acta, 383, 235 (2012).

    Article  CAS  Google Scholar 

  13. F. H. Zhao, Y. X. Che, and J. M. Zheng, Inorg. Chem., 51, 4862 (2012).

    Article  CAS  Google Scholar 

  14. S. Muñoz, J. Pons, J. Ros, M. F. Bardia, C. A. Kilner, and M. A. Halcrow, Inorg. Chim. Acta, 373, 211 (2011).

    Article  Google Scholar 

  15. H. Li, S. G. Zhang, L. M. Xie, L. Yu, and J. M. Shi, J. Coord. Chem., 64, 1456 (2011).

    Article  CAS  Google Scholar 

  16. A. O. Ibrahim, Y. Zhou, F. Jiang, L. Chen, X. Li, W. Xu, O. O. E. Onawumi, O. A. Odunola, and M. Hong, Eur. J. Inorg. Chem., 5000 (2011).

  17. a)_T. Kern, U. Monkowius, M. Zabel, and G. Knör, Eur. J. Inorg. Chem., 4148 (2010).

  18. A. Klein, K. Butsch, and J. Neudörfl, Inorg. Chim. Acta, 363, 3282 (2010).

    Article  CAS  Google Scholar 

  19. a)_B. Machura, A. Switlicka, J. Palion, and R. Kruszynski, Struct. Chem., 24, 89 (2013).

    Article  CAS  Google Scholar 

  20. A. C. Costa Jr., J. M. Ramos, C. A. T. Soto, A. A. Martin, L. Raniero, G. F. Ondar, O. Versiane, and L. S. Moraes, Spectrochim. Acta, Part A, 105, 259 (2013).

    Article  CAS  Google Scholar 

  21. Y. F. Shen, C. J. Fang, Z. H. Peng, D. C. Lia, and Y. H. Zhou, Spectrochim. Acta, Part A, 62, 132 (2005).

    Article  Google Scholar 

  22. R. P. Sharma, A. Saini, P. Venugopalan, J. Jezierska, and V. Ferretti, Inorg. Chem. Commun., 20, 209 (2012).

    Article  CAS  Google Scholar 

  23. B. Pedras, E. Oliveira, H. Santos, L. Rodríguez, R. Crehuet, T. Avilés, J. L. Capelo, and C. Lodeiro, Inorg. Chim. Acta, 362, 2627 (2009).

    Article  CAS  Google Scholar 

  24. A. R. Diéguez, M. E. L. Viseras, J. E. P. Buceta, A. J. Mota, and E. Colacio, Inorg. Chim. Acta, 385, 73 (2012).

    Article  Google Scholar 

  25. P. Cañellas, A. Bauzá, A. G. Raso, J. J. Fiol, P. M. Deyà, E. Molins, I. Mata, and A. Frontera, Dalton Trans., 41, 11161 (2012).

    Article  Google Scholar 

  26. A. J. Tasiopoulos and S. P. Perlepes, Dalton Trans., 5537 (2008).

  27. D. S. Nesterov, V. N. Kokozay, and B. W. Skelton, Eur. J. Inorg. Chem., 5469 (2009).

  28. W. W. Sun, Q. Cheng, H. Zhou, and Z. Pan, J. Coord. Chem., 66, 56 (2013).

    Article  CAS  Google Scholar 

  29. J. Liu, C. Ma, H. Chen, M. Hu, H. Wen, H. Cui, X. Song, and C. Chen, Dalton Trans., 42, 2423 (2013).

    Article  CAS  Google Scholar 

  30. T. R. Barman, M. Sutradhar, M. G. B. Drew, and E. Rentschler, Polyhedron, 51, 192 (2013).

    Article  Google Scholar 

  31. G. Abbas, Y. Lan, G. Kostakis, C. E. Anson, and A. K. Powell, Inorg. Chim. Acta, 361, 3494 (2008).

    Article  CAS  Google Scholar 

  32. G. Abbas, Y. Lan, G. E. Kostakis, W. Wernsdorfer, C. E. Anson, and A. K. Powell, Inorg. Chem., 49, 8067 (2010).

    Article  CAS  Google Scholar 

  33. G. Abbas, Y. Lan, V. Mereacre, W. Wernsdorfer, R. Clérac, G. Buth, M. T. Sougrati, F. Grandjean, G. J. Long, C. E. Anson, and A. K. Powell, Inorg. Chem., 48, 9345 (2009).

    Article  CAS  Google Scholar 

  34. D. Schray, G. Abbas, Y. Lan, V. Mereacre, G. Kostakis, C. E. Anson, and A. K. Powell, Angew. Chem., 49, 5185 (2010).

    Article  CAS  Google Scholar 

  35. C. M. Kizas, M. J. Manos, V. Nastopoulos, A. K. Boudalis, Y. Sanakis, and A. J. Tasiopoulos, Dalton Trans., 41, 1544 (2012).

    Article  CAS  Google Scholar 

  36. C. Papatriantafyllopoulou, C. M. Kizas, M. J. Manos, A. Boudalis, Y. Sanakis, and A. J. Tasiopoulos, Polyhedron, in press (2013), doi: 0.1016/j.poly.2013.04.035.

    Google Scholar 

  37. M. Charalambous, E. E. Moushi, C. Papatriantafyllopoulou, W. Wernsdorfer, V. Nastopoulos, G. Christou, and A. J. Tasiopoulos, Chem. Commun., 48, 5410 (2012).

    Article  CAS  Google Scholar 

  38. E. E. Moushi, C. Lampropoulos, W. Wernsdorfer, V. Nastopoulos, G. Christou, and A. J. Tasiopoulos, J. Am. Chem. Soc., 132, 16146 (2010).

    Article  CAS  Google Scholar 

  39. E. E. Moushi, T. C. Stamatatos, W. Wernsdorfer, V. Nastopoulos, G. Christou, and A. J. Tasiopoulos, Inorg. Chem., 48, 5049 (2009).

    Article  CAS  Google Scholar 

  40. G. Abbas, G. E. Kostakis, Y. Lan, and A. K. Powell, Polyhedron, 45, 1 (2012).

    Article  Google Scholar 

  41. G. Abbas, M. Rashida, and A. Irfan, J. Struct. Chem., 55, No. 1, 36–42 (2013).

    Google Scholar 

  42. A Multipurpose Crystallographic Tool, Utrecht University, The Netherlands. Oxford Diffraction 2009, CrysAlis CCD, CrysAlis RED, version p171.33.34d, Oxford Diffraction Ltd., Abingdon, Oxford, UK.

  43. A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi, M. C. Burla, G. Polidori, and M. Camalli, SIR92, J. Appl. Crystallogr., 27, 435 (1994).

    Google Scholar 

  44. G. M. Sheldrick, SHELXL97, University of Göttingen, Germany.

  45. K. Brandenburg, DIAMOND, Crystal Impact GbR, Bonn, Germany (1999).

    Google Scholar 

  46. A. L. Spek, PLATON, Netherlands (2003).

    Google Scholar 

  47. P. van der Sluis and A. L. Spek, SQUEEZE, Acta Crystallogr., Sect. A, 46, 194 (1990).

    Article  Google Scholar 

  48. D. Karakas and K. Sayin, Indian. J. Chem., 52A, 480 (2013).

    CAS  Google Scholar 

  49. K. E. Riley and K. M. Merz Jr., J. Phys. Chem., 111, 6044 (2007).

    Article  CAS  Google Scholar 

  50. Y. Yang, M. N. Weaver, and K. M. Merz Jr., J. Phys. Chem. A, 113, 9843 (2009).

    Article  CAS  Google Scholar 

  51. A. Irfan, M. Nadeem, M. Athar, F. Kanwal, and J. Zhang, Comp. Theor. Chem., 968, 8 (2011).

    Article  CAS  Google Scholar 

  52. A. Irfan, A. G. Al-Sehemi, S. Muhammad, and J. Zhang, Aust. J. Chem., 64, 1587 (2011).

    Article  CAS  Google Scholar 

  53. A. G. Al-Sehemi, A. Irfan, and A. M. Asiri, Theor. Chem. Acc., 131, 1199 (2012).

    Article  Google Scholar 

  54. A. G. Al-Sehemi, M. A. M. Al-Melfi, and A. Irfan, Struct. Chem., 24, 499 (2013).

    Article  CAS  Google Scholar 

  55. A. Irfan, A. G. Al-Sehemi, and A. Kalam, J. Mol. Struct. (2013); http://dx.doi.org/10.1016/j.molstruc.2013.06.023.

    Google Scholar 

  56. A. Irfan, A. G. Al-Sehemi, and M. S. Al-Assiri, J. Mol. Graphics Modell. (2013); http://dx.doi.org/10.1016/j.jmgm.2013.06.003.

    Google Scholar 

  57. A. Irfan, Mater. Chem. Phys. (2013); http://dx.doi.org/10.1016/j.matchemphys.2013.07.011.

    Google Scholar 

  58. A. Irfan and A. G. Al-Sehemi, J. Mol. Model., 18, 4893 (2012).

    Article  CAS  Google Scholar 

  59. R. Jin and A. Irfan, Comput. Theor. Chem., 986, 93 (2012).

    Article  CAS  Google Scholar 

  60. A. Irfan, N. Hina, A. G. Al-Sehemi, and A. M. Asiri, J. Mol. Model., 18, 4199 (2012).

    Article  CAS  Google Scholar 

  61. A. Irfan, A. G. Al-Sehemi, and A. M. El-Agrody, J. Mol. Struct., 1018, 171 (2012).

    Article  Google Scholar 

  62. A. Irfan, F. Ijaz, A. G. Al-Sehemi, and A. M. Asiri, J. Comput. Electron., 11, 374 (2012).

    Article  CAS  Google Scholar 

  63. A. G. Al-Sehemi, R. S. A. Al-Amri, and A. Irfan, Acta Phys. Chim. Sin., 29, 1 (2013).

    Google Scholar 

  64. A. Irfan, J. Zhang, and Y. Chang, Chem. Phys. Lett., 483, 143 (2009).

    Article  CAS  Google Scholar 

  65. L. Wan, Y. X. Zhang, D. D. Qi, and J. H. Jiang, J. Mol. Graphics Modell., 28, 842 (2010).

    Article  CAS  Google Scholar 

  66. Z. Q. Liu, Z. X. Chen, B. B. Jin, and X. X. Zhang, Vib. Spectrosc., 56, 210 (2011).

    Article  CAS  Google Scholar 

  67. L. Li, Q. Tang, H. Li, X. Yang, W. Hu, Y. Song, Z. Shuai, W. Xu, Y. Liu, and D. Zhu, Adv. Mater., 19, 2613 (2007).

    Article  CAS  Google Scholar 

  68. R. Ma, P. Guo, L. Yang, L. Guo, Q. Zeng, G. Liu, and X. Zhang, J. Mol. Struct., 942, 131 (2010).

    Article  CAS  Google Scholar 

  69. P. J. Walsh, K. C. Gordon, D. L. Officer, and W. M. Campbell, J. Mol. Struct., 759, 17 (2006).

    Article  CAS  Google Scholar 

  70. D. M. Cleland, K. C. Gordon, D. L. Officer, P. Wagner, and P. J. Walsh, Spectrochim. Acta, Part A, 74, 931 (2009).

    Article  Google Scholar 

  71. A. D. Becke, J. Chem. Phys., 98, 1372 (1993).

    Article  CAS  Google Scholar 

  72. T. Yanai, D. Tew, and N. Handy, Chem. Phys. Lett., 393, 51 (2004).

    Article  CAS  Google Scholar 

  73. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys., 115, 3540 (2001).

    Article  CAS  Google Scholar 

  74. N. M. O’Boyle, A. L. Tenderholt, and K. M. Langner,, J. Comp. Chem., 29, 839 (2008).

    Article  Google Scholar 

  75. M. J. Frisch et al., Gaussian 09 Revision A.1, Gaussian Inc., Wallingford, CT (2009).

    Google Scholar 

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Authors and Affiliations

  1. Interdisciplinary Research Centre in Biomedical Materials, COMSATS Institute of Information Technology, Lahore, Pakistan

    G. Abbas & M. Mir

  2. Institute of Chemistry, University of the Punjab, Lahore, Pakistan

    A. Hassan

  3. Department of Chemistry, Faculty of Science, King Khalid University, Abha, Saudi Arabia

    A. Irfan

  4. Department of Chemistry, Forman Christian College, A Chartered University, Lahore, Pakistan

    Mariya-al-Rashida

  5. State Key Laboratory of Inorganic Synthesis & Preparative Chemistry, Jilin University, Jilin, P. R. China

    G. Wu

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  1. G. Abbas
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  2. A. Hassan
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  3. A. Irfan
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  4. M. Mir
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  5. Mariya-al-Rashida
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  6. G. Wu
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Correspondence to G. Abbas.

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Original Russian Text © 2015 G. Abbas, A. Hassan, A. Irfan, M. Mir, Mariya-al-Rashida, G. Wu.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 56, No. 1, pp. 99–108, January–February, 2015.

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Abbas, G., Hassan, A., Irfan, A. et al. A new pentacoordinate polymeric copper(II) complex with 2-amino-2-methyl-1,3-propandiol: Structural investigations using XRD and DFT. J Struct Chem 56, 92–101 (2015). https://doi.org/10.1134/S0022476615010138

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