1. bookVolume 31 (2013): Issue 3 (August 2013)
Journal Details
License
Format
Journal
eISSN
2083-134X
ISSN
2083-1331
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
access type Open Access

Quantum chemical computational studies on bis-thiourea zinc acetate

Published Online: 29 Aug 2013
Volume & Issue: Volume 31 (2013) - Issue 3 (August 2013)
Page range: 357 - 371
Journal Details
License
Format
Journal
eISSN
2083-134X
ISSN
2083-1331
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
Abstract

In this study, quantum chemical calculations of vibrational spectra, Raman spectra, electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), Mulliken atomic charges and thermodynamic parameters of bis-thiourea zinc acetate (BTZA) have been performed using Gaussian 09 program. Additionally, nonlinear optical (NLO), conformational, natural bond orbital (NBO) analyses of BTZA have been carried out using the same program. The structural and spectroscopic data of the molecule in the ground state have been calculated using Hartree-Fock (HF) and density functional method (DFT/B3LYP) with the 6-311++G(d,p) basis set. In addition, the molecular frontier orbital energies (HOMO, HOMO-1, LUMO and LUMO+1) of the title compound have been calculated at the HF and B3LYP levels. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the experimental ones.

Keywords

[1] Angelimary P.A., Dhanuskodi S., Cryst. Res. Technol., 36 (2001), 1231. http://dx.doi.org/10.1002/1521-4079(200111)36:11<1231::AID-CRAT1231>3.0.CO;2-I10.1002/1521-4079(200111)36:11<1231::AID-CRAT1231>3.0.CO;2-ISearch in Google Scholar

[2] Ushashree P.M., Muralidharan R., Jayavel R., Ramasamy P., J. Cryst. Growth, 218 (2000), 365. http://dx.doi.org/10.1016/S0022-0248(00)00593-510.1016/S0022-0248(00)00593-5Search in Google Scholar

[3] Ushashree P.M., Jayavel R., Subramanian C., Ramasamy P., J. Cryst. Growth, 197 (1999), 216. http://dx.doi.org/10.1016/S0022-0248(98)00906-310.1016/S0022-0248(98)00906-3Search in Google Scholar

[4] Venkataramanan V., Maheswaran S., Sherwood J.N., Bhat H.L., J. Cryst. Growth, 179 (1997), 605. http://dx.doi.org/10.1016/S0022-0248(97)00137-110.1016/S0022-0248(97)00137-1Search in Google Scholar

[5] Rajasekaran R., Ushashree P.M., Jayavel R., Ramasamy P., J. Cryst. Growth, 229 (2001), 563. http://dx.doi.org/10.1016/S0022-0248(01)01229-510.1016/S0022-0248(01)01229-5Search in Google Scholar

[6] Rajasekaran R., Kumar R.M., Jayavel R., Ramasamy P., J. Cryst. Growth, 252 (2003), 317. http://dx.doi.org/10.1016/S0022-0248(02)02467-310.1016/S0022-0248(02)02467-3Search in Google Scholar

[7] Jayalakshmi D., Sankar R., Jayavel R., Kumar J., J. Cryst. Growth, 276 (2005), 243. http://dx.doi.org/10.1016/j.jcrysgro.2004.11.32410.1016/j.jcrysgro.2004.11.324Search in Google Scholar

[8] Jayalakshmi D., Kumar J., Cryst. Res. Technol., 41 (2006), 37. http://dx.doi.org/10.1002/crat.20041052610.1002/crat.200410526Search in Google Scholar

[9] Avci D., Basoğlu A. Atalay Y., Int. J. Quant. Chem. 111 (2011), 147. http://dx.doi.org/10.1002/qua.2241610.1002/qua.22416Search in Google Scholar

[10] Avci D., Spectrochim Acta A 82 (2011), 37. http://dx.doi.org/10.1016/j.saa.2011.06.03710.1016/j.saa.2011.06.037Search in Google Scholar

[11] Pir H., Günay N., Avci D., Atalay Y., Spectrochim Acta A, 96 (2012), 916. http://dx.doi.org/10.1016/j.saa.2012.07.04410.1016/j.saa.2012.07.04422954808Search in Google Scholar

[12] Tamer Ö., Sariboğa B., Uçar İ., Büyükgüngör O, Spectrochim Acta A, 84 (2011), 168. http://dx.doi.org/10.1016/j.saa.2011.09.02510.1016/j.saa.2011.09.02521978558Search in Google Scholar

[13] Tamer Ö., Sariboğa B., Uçar İ., Struct. Chem., 23 (2012), 659. http://dx.doi.org/10.1007/s11224-011-9910-010.1007/s11224-011-9910-0Search in Google Scholar

[14] Atalay Y., Basoglu A., Avci, D., Spectrochim. Acta A 69 (2008), 460. http://dx.doi.org/10.1016/j.saa.2007.04.02210.1016/j.saa.2007.04.02217540615Search in Google Scholar

[15] Jayalakshmi D., Kesavamoorthy R., Thangavel R., Kumar J., Physica B, 371 (2006), 1. http://dx.doi.org/10.1016/j.physb.2005.08.04010.1016/j.physb.2005.08.040Search in Google Scholar

[16] Becke A.D., J. Chem. Phys., 98 (1993), 5648. http://dx.doi.org/10.1063/1.46491310.1063/1.464913Search in Google Scholar

[17] Lee C., Yang W., Parr R.G., Phys. Rev. B 37 (1988), 785. http://dx.doi.org/10.1103/PhysRevB.37.78510.1103/PhysRevB.37.785Search in Google Scholar

[18] Gaussian 09, Revision A.1, Frisch M.J. et al., Gaussian, Inc., Wallingford CT, (2009). Search in Google Scholar

[19] GaussView, Version 5, Dennington R., Keith T., Millam J., Semichem Inc., Shawnee Mission KS, (2009). Search in Google Scholar

[20] Sundaraganesan N., Ilakiamani S., Saleem H., Wojciechowski P.M., Michalska D., Spectrochim. Acta A, 61 (2005), 2995. http://dx.doi.org/10.1016/j.saa.2004.11.01610.1016/j.saa.2004.11.01616165042Search in Google Scholar

[21] Reed A.E., Curtiss L.A., Weinhold F., Chem. Rew., 88 (1988), 899. http://dx.doi.org/10.1021/cr00088a00510.1021/cr00088a005Search in Google Scholar

[22] Chocholousova J., Spirko V.V., Hobza P., Phys. Chem. Chem.Phys., 6 (2004), 37. http://dx.doi.org/10.1039/b314148a10.1039/B314148ASearch in Google Scholar

[23] Zhang C.R., Chem H.S., Wang G.H., Chem. Res. Chin. Uni., 20 (2004), 640. Search in Google Scholar

[24] Kumar P.S., Spectrochim. Acta A, 77 (2010), 45. http://dx.doi.org/10.1016/j.saa.2010.04.02110.1016/j.saa.2010.04.021Search in Google Scholar

[25] Buckingham A.D., Chem. Phys., 12 (1967), 107. 10.1037/009059Search in Google Scholar

[26] Christiansen O., Gauss J., Stanton J. F., Chem. Phys. Lett., 305 (1999), 147. http://dx.doi.org/10.1016/S0009-2614(99)00358-910.1016/S0009-2614(99)00358-9Search in Google Scholar

[27] Bloembergen N., Nonlinear optics, Benjamin, New York, 1965. Search in Google Scholar

[28] Lane N.F., Rev. Mod. Phys., 52 (1980), 29. http://dx.doi.org/10.1103/RevModPhys.52.2910.1103/RevModPhys.52.29Search in Google Scholar

[29] Birnbaum G., Phenomena Induced by Intermolecular Interactions, Plenum, New York, 1980. Search in Google Scholar

[30] Maroulis G., J. Chem. Phys. 113 (2000), 5. http://dx.doi.org/10.1063/1.48198510.1063/1.481985Search in Google Scholar

[31] Avci D., Cömert H., Atalay Y., J. Mol. Mod., 14 (2008), 161. http://dx.doi.org/10.1007/s00894-007-0258-810.1007/s00894-007-0258-818175157Search in Google Scholar

[32] Atalay Y., Avci D., Başoğlu A., Struct. Chem., 19 (2008), 239. http://dx.doi.org/10.1007/s11224-007-9278-310.1007/s11224-007-9278-3Search in Google Scholar

[33] Fukui K., Science 218 (1982), 747. http://dx.doi.org/10.1126/science.218.4574.74710.1126/science.218.4574.74717771019Search in Google Scholar

[34] Pearson R.G., Proceeding of the National Academiy of Sciences, 83 (1986), 8440 http://dx.doi.org/10.1073/pnas.83.22.844010.1073/pnas.83.22.844038694516578791Search in Google Scholar

[35] Avci D., Atalay Y., Cömert H., Dinçer M., Arab. J. Sci. Eng. 36 (2011) 607. http://dx.doi.org/10.1007/s13369-011-0059-310.1007/s13369-011-0059-3Search in Google Scholar

[36] Mulliken R.S., J. Chem. Phys. 23 (1955), 1833. http://dx.doi.org/10.1063/1.174058810.1063/1.1740588Search in Google Scholar

[37] Mukherjee V., Singh N.P., Yadav R.A., Spectrochim. Acta A, 73 (2009), 249. http://dx.doi.org/10.1016/j.saa.2009.02.01410.1016/j.saa.2009.02.01419303353Search in Google Scholar

Recommended articles from Trend MD

Plan your remote conference with Sciendo