Statistics

    Map

Twitter

Theoretical investigation of series of diazafluorene-functionalized TTFs by using density functional method
( Vol-4,Issue-11,November 2017 )
Author(s):

Tahar Abbaz, Amel Bendjeddou, Didier Villemin

Keywords:

Computational chemistry, Density functional theory, Electronic structure, Quantum chemical calculations

Abstract:

Quantum chemical calculations of energies, geometrical structure and electronic parameters of diazafluorene-functionalized TTFs 1-4 were carried out by using density functional (DFT/B3LYP) method with 6-31G(d,p) as basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that chemical activity of the molecule. The local reactivity descriptor analysis is performed to find the reactive sites within molecule.

ijaers doi crossref DOI:

10.22161/ijaers.4.11.25

Paper Statistics:
  • Total View : 22
  • Downloads : 6
  • Page No: 166-177
Cite this Article:
Show All (MLA | APA | Chicago | Harvard | IEEE | Bibtex)
Share:
References:

[1] M. H. Jamroz (2004).Vibrational Energy Distribution Analysis VEDA 4.0 Program, Warsaw.
[2] D. C. Young (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real-world Problems, Wiley, New York pp. 42–56.
[3] A. E. Reed, L. A. Curtiss, F. Weinhold (1988). Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. Vol. 88, pp. 899–926.
[4] D. Lorcy, N. Bellec, M. Fourmigué, N. Avarvari (2009). Tetrathiafulvalene-based group XV ligands: Synthesis, coordination chemistry and radical cation salts. Coordination Chemistry Reviews Vol. 253, pp. 1398–1438.
[5] M. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li (2010). Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford CT.
[6] N. Okulik, A. H. Jubert (2005). Theoretical Analysis of the Reactive Sites of Non–steroidal Anti–inflammatory Drugs. Internet Electron. J. Mol. Des. Vol. 4, pp. 17-30.
[7] P. Politzer, P. R. Laurence, K. Jayasuriya, J. Mc Kinney (1985). Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. Environ. Health Perspect. Vol. 61, pp. 191-202.
[8] E. Scrocco, J. Tomasi, Topics in Current Chemistry, vol.7, Springer, Berlin, (1973).
[9] P. Politzer, J. S. Murray (2002). The fundamental nature and role of the electrostatic potential in atoms and molecules. Theor. Chem. Acc. Vol. 108, pp. 134-142.
[10] K. Fukui (1982). Role of Frontier Orbitals in Chemical Reactions .Science Vol. 218, pp. 747-754.
[11] R.G. Parr, L. Szentpaly, S. Liu (1999). Electrophilicity Index. J. Am. Chem. Soc. Vol. 121, pp. 1922-1924.
[12] P. Chattraj, B. Maiti, U (2003). Sarkar. Philicity:  A Unified Treatment of Chemical Reactivity and Selectivity. J. Phys. Chem. Vol. A107, pp. 4973-4975.
[13] R. G. Parr, R. A. Donnelly, M. Levy, W. E. Palke (1978). Electronegativity: The density functional viewpoint. J. Chem. Phys. Vol. 68, pp. 3801-3807.
[14] R. G. Parr, R. G. Pearson (1983). Absolute hardness: companion parameter to absolute electronegativity. J. Am. Chem. Soc. Vol. 105, pp. 7512-7516.
[15] P. K. Chattaraj, H. Lee, R. G. Parr (1991). HSAB principle. J. Am. Chem. Soc. Vol. 113, 1855-1856.
[16] R. G. Pearson (1963). Hard and Soft acids and bases, J. Am. Chem. Soc. Vol. 85, 3533-3539.
[17] P. K. Chattaraj, P. V. R. Scheleye (1994) r. An ab initio study resulting in a greater understanding of the HSAB principle. J. Am. Chem. Soc. Vol. 116, pp. 1067-1071.
[18] R. G. Parr, W. Yang (1989).Density Functional Theory of Atoms and Molecules, Oxford University Press, New York.
[19] http://www.en.wikipedia.org/wiki/Natural_bond_orbital.
[20] M. Szafran, A. Komasa, E. B. Admska (2007). Crystal and molecular structure of 4-carboxypiperidinium chloride (4-piperidinecarboxylic acid hydrochloride). J. Mol. Struct. Theochem. Vol. 827, pp. 101-107.
[21] C. James, A. Amal Raj, R. Reghunathan, I. Hubert Joe, V. S. Jayakumar (2006). Structural conformation and vibrational spectroscopic studies of 2, 6-bis (p-N,N-dimethyl benzylidene) cyclohexanone using density functional theory. J. Raman Spectrosc. Vol. 37, pp. 1381-1392.
[22] J. N. Liu, Z. R. Chen, S. F. Yuan, J. Zhejiang (2005). Study on the prediction of visible absorption maxima of azobenzene compounds. Univ. Sci. Vol. B6, pp. 584-589.
[23] Y. Sun, X. Chen, L. Sun, X. Guo, W. Lu (2003). Nano ring structure and optical properties of Ga 8 As 8. J. Chem. Phys. Lett. Vol. 381, pp. 397-403.
[24] O. Christiansen, J. Gauss, J. F. Stanton (1999). Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations. J. Chem. Phys. Lett. 305, pp. 147-155.
[25] A. Kleinman (1962). Nonlinear Dielectric Polarization in Optical Media. J. Phys. Rev. Vol. 126, pp. 1977-1979.
[26] V. P. Gupta, A. Sharma, V. Virdi (2006). Structural and spectroscopic studies on some chloropyrimidine derivatives by experimental and quantum chemical methods. J. Ram, Spectrochim. Acta Part A Vol. 64, pp. 57-67.