European Journal of Chemistry

Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies

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Published: Mar 31, 2021
DOI: https://doi.org/10.5155/eurjchem.12.1.23-31.2039
Keywords:
DFT, Mercury halides, X-ray crystal structure, Hirshfeld surface studies, Halide bridged complexes, Triphenyl phosphine ligand
Section
Research Article
Issue
Vol. 12 No. 1 (2021): March 2021
Dates
Received 2020-08-31
Accepted 2020-12-20
Published 2021-03-31
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Jahangir Mondal
Department of Chemistry, School of Physical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, 495009, India
https://orcid.org/0000-0001-9867-5193
Amit Kumar Manna
Department of Chemistry, School of Physical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, 495009, India
https://orcid.org/0000-0002-9605-2168
Goutam Kumar Patra
Department of Chemistry, School of Physical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, 495009, India
https://orcid.org/0000-0003-3151-0284

Abstract

Three organophosphorus mercury (II) coordination compounds [Hg2(µ-X)2X2(PPh3)2] {X: I (1), Br (2), and Cl (3)} have been synthesized by the reaction of mercury (II) halides with triphenylphosphine. The prepared complexes were characterized by spectroscopic techniques as well as by elemental analysis. The crystal structure of [Hg2(µ-I)2I2(PPh3)2] (1) was obtained by single-crystal X-ray diffraction study. Crystal data for [Hg2(µ-I)2I2(PPh3)2], C36H30Hg2I4P2: Monoclinic, space group P21/c (no. 14), a = 19.2115(13) Å, b = 11.1291(8) Å, c = 19.0599(14) Å, β = 90.461(2)°, V = 4075.0(5) Å3, Z = 4, T = 293.15 K, μ (MoKα) = 10.657 mm-1, Dcalc = 2.336 g/cm3, 46095 reflections measured (4.23° ≤ 2Θ ≤ 49.994°), 7182 unique (Rint = 0.0563, Rsigma = 0.0365) which were used in all calculations. The final R1 was 0.0322 (I > 2σ(I)) and wR2 was 0.0780 (all data). The single crystal analysis of [Hg2(µ-I)2I2(PPh3)2] complex revealed that it has dimeric structure with bridged halides. [Hg2(µ-I)2I2(PPh3)2] complex has also a supramolecular arrangement through I···H-C interactions. The crystal packing and supramolecular features of these coordination compounds have also been studied using geometrical analysis, Hirshfeld surface analysis and DFT studies. Hirshfeld surface analysis indicated that H···H (49.3%), C···H (10.6%), and I···H (12.8%) interactions are the primary contributors to the intermolecular stabilization in the crystal. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory. The calculated energy gap between HOMO-LUMO orbitals for complexes 1, 2, and 3 are in the trend of complex 3 > 2 > 1.


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Mondal, J.; Manna, A. K.; Patra, G. K. Halide Bridged Organophosphorus Complexes of HgX2 (X: I, Br and Cl): Synthesis, Structure and Theoretical Studies. Eur. J. Chem. 2021, 12, 23-31.

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References

[1]. Jennette, K. W. Environ. Health Perspec. 1981, 40, 233-252.
https://doi.org/10.1289/ehp.8140233

[2]. Dang, Y.; Meng, X.; Jiang, K.; Zhong, C.; Chen, X.; Qin, J. Dalton Trans. 2013, 42 (27), 9893-9897.
https://doi.org/10.1039/c3dt50291k

[3]. Tanaka, Y.; Kondo, J.; Sychrovsky, V.; Sebera, J.; Dairaku, T.; Saneyoshi, H.; Urata, H.; Torigoe, H.; Ono, A. Chem. Commun. 2015, 51 (98), 17343-17360.
https://doi.org/10.1039/C5CC02693H

[4]. Cotton, F. A.; Wilkinson, G.; Murillo, C. A.; Bochmann, M. Advanced Inorganic Chemistry, 6th edition, John Wiley & Sons, 1999.

[5]. Grdenic, D. Q. Rev., Chem. Soc. 1965, 19 (3), 303-328.
https://doi.org/10.1039/qr9651900303

[6]. Chillemi, G.; Mancini, G.; Sanna, N.; Barone, V.; Della Longa, S.; Benfatto, M.; Pavel, N. V.; D'Angelo, P. J. Am. Chem. Soc. 2007, 129 (17), 5430-5436.
https://doi.org/10.1021/ja066943z

[7]. Khavasi, H. R.; Tahrani, A. A. CrystEngComm 2013, 15 (29), 5799-5812.
https://doi.org/10.1039/c3ce40433a

[8]. Khavasi, H. R.; Azizpoor Fard, M. Cryst. Growth Des. 2010, 10 (4), 1892-1896.
https://doi.org/10.1021/cg100265d

[9]. Khavasi, H. R.; Mir Mohammad Sadegh, B. Dalton Trans. 2014, 43 (14), 5564-5573.
https://doi.org/10.1039/C3DT53220H

[10]. Guidara, S.; Feki, H.; Abid, Y. Spectrochim. Acta A 2013, 115, 437-444.
https://doi.org/10.1016/j.saa.2013.06.080

[11]. Elleuch, N.; Ben Ahmed, A.; Feki, H.; Abid, Y.; Minot, C. Spectrochim. Acta A 2014, 121, 129-138.
https://doi.org/10.1016/j.saa.2013.10.039

[12]. Guidara, S.; Ahmed, A. B.; Abid, Y.; Feki, H. Spectrochim. Acta A 2014, 127, 275-285.
https://doi.org/10.1016/j.saa.2014.02.028

[13]. Ahmed, A. B.; Elleuch, N.; Feki, H.; Abid, Y.; Minot, C. Spectrochim. Acta A 2011, 79 (3), 554-561.
https://doi.org/10.1016/j.saa.2011.03.033

[14]. Ahmed, A. B.; Feki, H.; Abid, Y.; Boughzala, H.; Minot, C. Spectrochim. Acta A 2010, 75 (1), 293-298.
https://doi.org/10.1016/j.saa.2009.10.026

[15]. Ahmed, A. B.; Feki, H.; Abid, Y.; Minot, C. Spectrochim. Acta A 2010, 75 (4), 1315-1320.
https://doi.org/10.1016/j.saa.2009.12.073

[16]. Ahmed, A. B.; Feki, H.; Abid, Y.; Boughzala, H.; Minot, C.; Mlayah, A. J. Mol. Struct. 2009, 920 (1-3), 1-7.
https://doi.org/10.1016/j.molstruc.2008.09.029

[17]. Ahmed, A. B.; Feki, H.; Abid, Y.; Boughzala, H.; Mlayah, A. J. Mol. Struct. 2008, 888 (1-3), 180-186.
https://doi.org/10.1016/j.molstruc.2007.11.056

[18]. Zyss, J. Molecular Nonlinear Optics Materials Physics and Devices, Academic Press, New York, 1994.

[19]. Jiang, M.; Fang, Q. Adv. Mater. 1999, 11 (13), 1147-1151.
https://doi.org/10.1002/(SICI)1521-4095(199909)11:13<1147::AID-ADMA1147>3.0.CO;2-H

[20]. Angeli Mary, P. A.; Dhanuskodi, S. Spectrochim. Acta A 2001, 57 (12), 2345-2353.
https://doi.org/10.1016/S1386-1425(01)00428-0

[21]. Rajendran, V.; Shyamala, D.; Loganayaki, M.; Ramasamy, P. Mater. Lett. 2007, 61 (16), 3477-3479.
https://doi.org/10.1016/j.matlet.2006.11.112

[22]. Jeyakumari, A. P.; Manivannan, S.; Dhanuskodi, S. Spectrochim. Acta A 2007, 67 (1), 83-86.
https://doi.org/10.1016/j.saa.2006.06.027

[23]. Dong, X.; Minhua, J.; Zhongke, T. Acta Chim. Sinica 1983, 41 (6), 570-573.

[24]. Mondal, J.; Mukherjee, A.; Patra, G. K. Inorg. Chim. Acta 2017, 463, 44-53.
https://doi.org/10.1016/j.ica.2017.03.031

[25]. Mondal, J.; Pal, P. K.; Mukherjee, A.; Patra, G. K. Inorg. Chim. Acta 2017, 466, 274-284.
https://doi.org/10.1016/j.ica.2017.06.025

[26]. De Proft, F.; Geerlings, P. Chem. Rev. 2001, 101 (5), 1451-1464.
https://doi.org/10.1021/cr9903205

[27]. Fitzgerald, G.; Andzelm, J. J. Phys. Chem. 1991, 95 (26), 10531-10534.
https://doi.org/10.1021/j100179a003

[28]. Tanak, H. Int. J. Quantum Chem. 2011, 112 (11), 2392-2402.
https://doi.org/10.1002/qua.23206

[29]. Hyde, S.; Ninham, B. W.; Andersson, S.; Larsson, K.; Landh, T.; Blum, Z.; Lidin, S. The Mathematics of Curvature. In the Language of Shape; Elsevier, 1997; pp 1-42.
https://doi.org/10.1016/B978-044481538-5/50002-2

[30]. Spackman, M. A.; McKinnon, J. J. CrystEngComm 2002, 4 (66), 378-392.
https://doi.org/10.1039/B203191B

[31]. McKinnon, J. J.; Fabbiani, F. P. A.; Spackman, M. A. Cryst. Growth Des. 2007, 7 (4), 755-769.
https://doi.org/10.1021/cg060773k

[32]. Moggach, S. A.; Parsons, S.; Wood, P. A. Crystallogr. Rev. 2008, 14 (2), 143-184.
https://doi.org/10.1080/08893110802037945

[33]. Parkin, A.; Barr, G.; Dong, W.; Gilmore, C. J.; Jayatilaka, D.; McKinnon, J. J.; Spackman, M. A.; Wilson, C. C. CrystEngComm 2007, 9 (8), 648-652.
https://doi.org/10.1039/b704177b

[34]. Barr, G.; Dong, W.; Gilmore, C. J.; Parkin, A.; Wilson, C. C. J. Appl. Cryst. 2005, 38 (5), 833-841.
https://doi.org/10.1107/S0021889805021308

[35]. Dadrass, A.; Rahchamani, H. J. Chil. Chem. Soc. 2016, 61 (2), 2968-2972.
https://doi.org/10.4067/S0717-97072016000200023

[36]. Bruker. SAINT, SMART. Bruker AXS Inc., Madison, Wisconsin, USA, 2004.

[37]. Sheldrick, G. M. Acta Cryst. Sect. A 2007, 64 (1), 112-122.
https://doi.org/10.1107/S0108767307043930

[38]. Farrugia, L. J. J. Appl. Cryst. 1999, 32 (4), 837-838.
https://doi.org/10.1107/S0021889899006020

[39]. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheese-Man, J. R.; Montgomery Jr. , J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; 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, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G.; Salvador, A. P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Ste-fanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; John-son, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.; Gaussian 09W, Revision D.01, Wallingford, CT, 2009.

[40]. GaussView, Version 5, Dennington, R.; Keith, T.; Millam, J.; Eppinnett, K.; Hovell, W. L.; Gilliland, R. Semichem, Inc., Shawnee Mission, KS, 2009.

[41]. Norret, M.; Makha, M.; Sobolev, A. N.; Raston, C. L. New J. Chem. 2008, 32 (5), 808-812.
https://doi.org/10.1039/b718937k

[42]. Meng, X. X. Applications of Hirshfeld surfaces to ionic and mineral crystals, Ph.D. Thesis, University of New England, 2004.

[43]. Pendas, A. M.; Luana, V.; Pueyo, L.; Francisco, E.; Mori-Sanchez, P. J. Chem. Phys. 2002, 117 (3), 1017-1023.
https://doi.org/10.1063/1.1483851

[44]. Desiraju, G. R. Angew. Chem. Int. Ed. 2007, 46 (44), 8342-8356.
https://doi.org/10.1002/anie.200700534

[45]. CrystalExplorer (Version 3.1), Wolff, S. K., Grimwood, D. J., McKinnon, J. J., Turner, M. J., Jayatilaka, D., Spackman, M. A., University of Western Australia, 2012.

[46]. Sebastian, S.; Sundaraganesan, N. Spectrochim. Acta A 2010, 75 (3), 941-952.
https://doi.org/10.1016/j.saa.2009.11.030

[47]. Luque, F. J.; Lopez, J. M.; Orozco, M. Theor. Chimica. Acta 2000, 103 (3-4), 343-345.
https://doi.org/10.1007/s002149900013

[48]. Huheey, J. E., Inorganic Chemistry-Principles of Structure and Reactivity, 2nd Edition, Harper Int. Ed., New York, 1978.

[49]. Radovic, L. R.; Bockrath, B. J. Am. Chem. Soc. 2005, 127 (16), 5917-5927.
https://doi.org/10.1021/ja050124h

[50]. Thanikaivelan, P.; Subramanian, V.; Raghava Rao, J.; Unni Nair, B. Chem. Phys. Lett. 2000, 323 (1-2), 59-70.
https://doi.org/10.1016/S0009-2614(00)00488-7

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