Issue

Vol. 31 No. 3 (2019): Vol 31 Issue 3

Copyright (c) 2019 AJC

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Study of Intermolecular Interactions between 2-Chloroaniline Isomeric Butanol Complexes in Gas Phase by Using DFT, NBO, QTAIM and RDG Analysis

https://doi.org/10.14233/ajchem.2019.21651
M.Chandra Sekhar
Department of Physics, Vignan Institute of Technology and Science, Pochampally Mandal-508284, India
Dereje Wakgari
Department of Physics, Wollega University, Nekemte, Ethiopia
Dunkana Negussa Kenie
Department of Chemistry, Wollega University, Nekemte, Ethiopia
K. Chandrasekhar Reddy
Department of Physics, Sri Sai Baba National Degree College, Anantapur-515001, India

Corresponding Author(s) : M.Chandra Sekhar

sekharchandra6@gmail.com

Asian Journal of Chemistry, Vol. 31 No. 3 (2019): Vol 31 Issue 3

Abstract

Density functional theoretical (DFT) studies on intermolecular hydrogen bond interactions between self and cross-associated molecular complexes of 2-chloroaniline and isomeric butanols (e.g., 2-methyl-2-propanol, 2-methyl-1-propanol, 2-butanol and1-butanol) have been analyzed in gas phase. Thirteen 2-chloroaniline isomeric butanol complexes are analyzed at B3LYP/6-311++G(d,p) level regarding their geometries, bond characteristics and interaction energies. The second-order perturbation stabilization energy has been calculated by natural bond orbitals analysis. Barder's quantum theory of atoms in molecules are employed to elucidate electron density (ρ) as well as its Laplacian (∇2ρ) of the complexes. Further to evaluate the strong and weak interactions between the selected molecular complexes non-covalent interactions plots we used the reduced gradient method.

Keywords

2-Chloroaniline Isomeric butanols Hydrogen bonding Natural bond orbital Non-covalent interactions DFT
Sekhar, M., Wakgari, D., Kenie, D. N., & Reddy, K. C. (2019). Study of Intermolecular Interactions between 2-Chloroaniline Isomeric Butanol Complexes in Gas Phase by Using DFT, NBO, QTAIM and RDG Analysis. Asian Journal of Chemistry, 31(3), 538–544. https://doi.org/10.14233/ajchem.2019.21651
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. Y. Liu, W. Liu, H. Li, Y. Yang and S. Cheng, J. Mol. Struct. THEOCHEM, 778, 49 (2006); https://doi.org/10.1016/j.theochem.2006.07.023.
  2. Z. Huang, L. Yu, Y. Dai and H. Wang, Struct. Chem., 22, 57 (2011); https://doi.org/10.1007/s11224-010-9689-4.
  3. V. Umadevi, L. Senthilkumar and P. Kolandaivel, Mol. Simul., 39, 908 (2013); https://doi.org/10.1080/08927022.2013.777840.
  4. A.M. Priya, L. Senthilkumar and P. Kolandaivel, Struct. Chem., 25, 139 (2014); https://doi.org/10.1007/s11224-013-0260-y
  5. S. Ranjbar, A. Soltanabadi and Z. Fakhri, J. Chem. Eng. Data, 61, 3077 (2016); https://doi.org/10.1021/acs.jced.6b00158.
  6. M.C. Sekhar, A. Venkatesulu, T. Mohan and M. Gowrisankar, Orient. J. Chem., 31, 897 (2015); https://doi.org/10.13005/ojc/310233.
  7. K. Muller-Dethlefs and P. Hobza, Chem. Rev., 100, 143 (2000); https://doi.org/10.1021/cr9900331.
  8. J.M. Lehn, Chem. Int. Ed. Engl, 29, 1304 (1990); https://doi.org/10.1002/anie.199013041.
  9. P. Hobza and J. Sponer, J. Chem. Rev, 99, 3247 (1999); https://doi.org/10.1021/cr9800255.
  10. S. Aloisio and J.S. Francisco, Acc. Chem. Res., 33, 825 (2000); https://doi.org/10.1021/ar000097u.
  11. M.C. Sekhar, T.M. Mohan and T.V. Krishna, J. Mol. Liq., 200, 263 (2014); https://doi.org/10.1016/j.molliq.2014.10.031.
  12. T. Lu, Multiwfn Program, Version 2.3; http://multiwfn.codeplex.com.
  13. M. Karthika, L. Senthilkumar and R. Kanakaraju, Struct. Chem., 25, 197 (2014); https://doi.org/10.1007/s11224-013-0239-8.
  14. A.J.L. Jesus, M.T.S. Rosado, I. Reva, R. Fausto, M.E.S. Eusébio and J.S. Redinha, J. Phys. Chem. A, 112, 4669 (2008); https://doi.org/10.1021/jp7116196.
  15. R.F. Bader and H. Essén, J. Chem. Phys., 80, 1943 (1984); https://doi.org/10.1063/1.446956.
  16. A. Bondi, J. Phys. Chem., 68, 441 (1964); https://doi.org/10.1021/j100785a001.
  17. M.C. Sekhar, A. Venkatesulu, M. Gowrisankar and T.S. Krishna, Phys. Chem. Liq., 55, 196 (2017); https://doi.org/10.1080/00319104.2016.1183201.
  18. U. Koch and P.L.A. Popelier, Phys. Chem, 99, 9747 (1995); https://doi.org/10.1021/j100024a016.
  19. P. Politzer, J.S. Murray and T. Clark, Phys. Chem. Chem. Phys., 12, 7748 (2010); https://doi.org/10.1039/c004189k.
  20. S.J. Grabowski, W.A. Sokalski and J. Leszczynski, J. Phys. Chem. A, 108, 5823 (2004); https://doi.org/10.1021/jp049874o.
  21. D. Cremer and E. Kraka, Chem. Int. Engl. Ed., 23, 627 (1984); https://doi.org/10.1002/anie.198406271.
  22. E.R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A.J. Cohen and W. Yang, J. Am. Chem. Soc., 132, 6498 (2010); https://doi.org/10.1021/ja100936w.
Read More
Author biographies is not available.
Download
PDF
Statistic
Read Counter : 0 Download : 1