Quantum Chemical Calculations on 4-［2-(Tert-Butylamino)-1-Hydroxyethyl］-2-(Hydroxymethyl) Phenol by Density Functional Theory

[1] Schonell M, Chan-Yeung M, McLeanCan L. Med Assoc J, 1972, 106(4): 339.

[2] Hohenberg P, Kohn W. Phys. Rev., 1964, 136: B864.

[3] Gaussian 03 Program, Gaussian Inc., Walling Ford CT, 2004.

[4] Lee C T, Yang W T, Parr R G. Phys. Rev. B, 1988, 37(2): 785.

[5] Parr R G, Yang W. Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.

[6] Becke A D. J. Chem. Phys., 1993, 98: 5648.

[7] Reed A E, Curtiss L A, Weinhold F. Chem. Rev., 1988, 88: 899.

[8] Chocholousova J, Vladimir Spirko V, Hobza P. Phys. Chem. Chem. Phys., 2004, 6.

[9] O’Boyle N M, Tenderholt A L, Langner K M. J. Comput. Chem., 2008, 29: 839.

[10] Pearson R G. J. Org. Chem., 1989, 54: 1423.

[11] Geerlings P, Proft F D, Langenaeker W. Chem. Rev., 2003, 103: 1793.

[12] Parr R G, Szentpaly L V, Liu S. Electrophilicity Index, J. Am. Chem. Soc., 1999, 121(9): 1922.

[13] Chattaraj P K, Giri S. J. Phys. Chem. A, 2007, 111: 11116.

[14] Padmanabhan J, Parthasarathi R, Subramanian V, et al. J. Phys. Chem. A, 2007, 111: 1358.

[15] James C, Pettit G R, Nielsen O F, et al. Spectrochim. Acta A, 2008, 70: 1208.

[16] Hoffmann R. Solids and Surfaces: A Chemist’s View of Bonding in Extended Structures, VCH Publishers, New York, 1988.

[17] Hughbanks T, Hoffmann R. J. Am. Chem. Soc., 1983, 105: 3528.

[18] Ma ecki J G. Polyhedron, 2010, 29: 1973.

[19] Chen M, Waghmare U V, Friend C M, et al. J. Chem. Phys., 1998, 109: 6680.

[20] Fleming I. Frontier Orbitals and Organic Chemical Reactions, John Wiley and Sons, Berlin, 1976.

[21] Murray J S, Sen K. Molecular Electrostatic Potentials, Concepts and Applications, Elsevier, Amsterdam, 1996.

[22] Seminario J M. Recent Developments and Applications of Modern Density Functional Theory, Vol.4, Elsevier, 1996.

[23] Okulik N, Jubert A H. Internet Electron. J. Mol. Des., 2005, 4.

[24] Singh N B, Singh O P, Singh N P S N, et al. Prog. Cryst. Growth Charact, 2002, 44(169): 169.

[25] Zhang C R, Chen H S, Wang G H. Chem. Res. Chin. Univ., 2004, 20: 640.

[26] Sun Y, Chen X, Sun L, et al. Chem. Phys. Lett., 2003, 381: 397.

[27] Christiansen O, Gauss J, Stanton J F. Chem. Phys. Lett., 1999, 305: 147.