MOLECULAR INTERACTION BETWEEN BENZONITRILE AND HEXAMETHYLPHOSPHORIC TRIAMIDE BY 13C NMR T1 RELAXATION TIME STUDIES AND AB INITIO QM CALCULATIONS: EXTENDED INVESTIGATION

https://doi.org/10.22146/ijc.21544

Parsaoran Siahaan(1*), Cynthia L. Radiman(2), Susanto Imam Rahayu(3), Muhamad A. Martoprawiro(4), Dieter Ziessow(5)

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Bandung Institut of Technology. Jl. Ganesha 10 Bandung
(2) norganic and Physical Chemistry, Faculty of Mathematics and Natural Sciences, Bandung Institut of Technology. Jl. Ganesha 10 Bandung
(3) norganic and Physical Chemistry, Faculty of Mathematics and Natural Sciences, Bandung Institut of Technology. Jl. Ganesha 10 Bandung
(4) norganic and Physical Chemistry, Faculty of Mathematics and Natural Sciences, Bandung Institut of Technology. Jl. Ganesha 10 Bandung
(5) Stranski Laboratory for Physical and Theoretical Chemistry TU Berlin
(*) Corresponding Author

Abstract


It has been obtained the anisotropy ratio a = T1(ortho-,meta-13C)/T1(para-13C) of dilute solutions of bn change from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropy ratio comes out to be a = 1. In HMPT, obviously, solvent molecules cluster around Ph-CºN in such a way, that non-covalent interactions lead to isotropic reorientational motion like a spherical molecule. To conform with the T1 times, a layer arrangement with at least two HMPT molecules per Ph-CºN seems to be likely. From computational quantum calculations of non-covalent intermolecular interactions and Mie potential analysis, the solute-solvent molecular pairs in  bnּּּHMPT have almost equal interaction energies for the ortho, meta, and para configuration and the layered configurations are energetically permitted


Keywords


13C T1 spin-lattice relaxation times; ab initio quantum chemistry calculations; intermolecular interactions; isotropic and anisotropic rotational motion

Full Text:

Full Text PDF


References

[1] Deitz, V. and Andrews, D.H., Kirchner, 1933, J. Chem. Phys., 1, 62-67.

[2] Woessner, D.E., 1962, J. Chem. Phys., 36, 1, 1-4.

[3] Huntress, Jr., W.T., 1967, J. Chem. Phys., 48, 8, 3524-3533.

[4] Huntress, Jr., W.T., The Study of Anisotropic Rotation of Molecules in Liquids by NMR Quadrupolar Relaxation, Advances in Magnetic Resonance, editor: John S. Waugh, Vol.4, 1970, New York, Academic Press.

[5] Davis, Jr., J.C. and Deb, K.K., Analysis of Hydrogen Bonding and Related Association Equilibria by Nuclear Magnetic Resonance, Advances in Magnetic Resonance, editor: John S. Waugh, Vol.4, 1970, New York, Academic Press.

[6] Levy, G.C., (editor), Topics in Carbon-13 NMR Spectroscopy, Vol. 1, 1974, New York, John Wiley & Sons, Inc.

[7] Levy, G.C., (editor), Topics in Carbon-13 NMR Spectroscopy, Vol. 2, 1976, New York, John Wiley & Sons, Inc.

[8] Abragam, A., The Principles of Nuclear Magnetism, The International Series of Monographs on Physics, editors: W.C. Marshall and D.H., Wilkinson, 1978, Oxford, Oxford University Press.

[9] Yasukawa, T. and Chachaty, C., 1976, Chem. Phys. Letters, 43, 3, 565-567.

[10] Yasukawa, T. and Chachaty, C., 1977, Chem. Phys. Letters, 51, 2, 311-314.

[11] Kratochwill, A., Vold, R.L., and Vold, R.R., 1979, J. Chem. Phys., 71, 3, 1319-1324.

[12] Dölle, A., Suhm, M.A., and Weingartner, H., 1991, J. Chem. Phys., 94, 3361-3365.

[13] Abseher, R., Lüdemann, S., Schreiber, H., and Stein Hauser, O., 1994, J. Am. Chem. Soc., 116, 4006-4018.

[14] Kowalewski, J. and Widmalm, G., 1994, J. Phys. Chem., 98, 28-34.

[15] Martoprawiro, M.A. and Bacskay, G.B., 1995, Molecular Physics, 85 (3), 573-585.

[16] Siahaan, P., Radiman, C.L., Rahayu, S.I., Martoprawiro, M.A., and Ziessow, D., Investigation of Molecular Interaction Between Benzonitrile and Hexamethylphosphoric Triamide by 13C NMR Relaxation Time Studies and ab initio QM calculations, Prosiding International Conference on Mathematics and Natural Sciences (ICMNS), 584-587, Bandung, Indonesia, 29-30 November, 2006,

[17] Siahaan, P., Radiman, C.L., Rahayu, S.I., Martoprawiro, M.A., and Ziessow, D., 2007, Indo. J. Chem., 7, 3, 273-277.

[18] Sass, M. and Ziessow, D., 1977, J. Mag. Res., 25, 263-276.



DOI: https://doi.org/10.22146/ijc.21544

Article Metrics

Abstract views : 1052 | views : 1087


Copyright (c) 2010 Indonesian Journal of Chemistry

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

 


Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.

Web
Analytics View The Statistics of Indones. J. Chem.