(1) Koleva, G.; Galabov, B.; Kong, J.; Schaefer, H. F.; Schleyer, P. v. R. J. Am. Chem. Soc. 2011, 133, 19094. doi: 10.1021/ja201866h
(2) Kong, J.; Galabov, B.; Koleva, G.; Zou, J.-J.; Schaefer, H. F.; Schleyer, P. v. R.Angew. Chem. Int. Edit. 2011, 50, 6809. doi: 10.1002/anie.201101852
(3) Esteves, P. M.; de M. Carneiro, J. W.; Cardoso, S. P.; Barbosa, A. G. H.; Laali,K . K.; Rasul, G.; Prakash, G. K. S.; Olah, G. A. J. Am. Chem. Soc. 2003, 125, 4836. doi: 10.1021/ja021307w
(4) Hadzic, M.; Braïda, B.; Volatron, F. Org. Lett. 2011, 13, 1960. doi: 10.1021/ol200327s
(5) Xing, Q.; Xu, R.; Zhou, Z.; Pei, W. Basic Organic Chemistry, 2nd ed.;H igher Education Press: Beijing, 1993. [邢其毅, 徐瑞秋, 周政, 裴基础. 基础有机化学, 第二版; 北京: 高等教育出版社, 1993]
(6) Marx, D.; Hutter, J. Ab Initio Molecular Dynamics-Basic Theory and Advanced Methods; Cambridge University Press: Cambridge, 2009.
(7) Jensen, F. Introduction to Computational Chemistry, 2nd ed.; John Wiley &S ons: West Sussex, 2007; pp 487-492.
(8) Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049. doi: 10.1021/ja00326a036
(9) Morell, C.; Grand, A.; Toro-Labbé, A. J. Phys. Chem. A 2004, 109, 205.
(10) Murray, J. S.; Politzer, P. Electrostatic Potentials: Chemical Applications. InEncyclopedia of Computational Chemistry; Schleyer, P. v. R. Ed.; John Wiley & Sons:W est Sussex, 1998; Vol. 2, pp 912-920.
(11) Lu, T.; Chen, F. W.Acta Phys. -Chim. Sin. 2012, 28, 1. [卢天, 陈飞武.物理化学学报, 2012, 28, 1.] doi: 10.3866/PKU.WHXB2012281
(12) Politzer, P.; Murray, J.; Bulat, F. J. Mol. Model. 2010, 16, 1731. doi: 10.1007/s00894-010-0709-5
(13) Murray, J. S.; Politzer, P. WIREs: Comp. Mol. Sci. 2011, 1, 153. doi: 10.1002/wcms.19
(14) Politzer, P.; Murray, J. S. Molecular Electrostatic Potentials and ChemicalR eactivity. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B.E ds.; John Wiley & Sons: New York, 1991; Vol. 2, pp 273-312.
(15) Politzer, P.; Murray, J. S. The Electrostatic Potential as a Guide to Molecular Interactive Behavior. In Chemical Reactivity Theory: A Density Functional View;Chattaraj, P. K. Ed.; CRC Press: Boca Raton, 2009.
(16) Geerlings, P.; Langenaeker, W.; Proft, F. D.; Baeten, A. Molecular Electrostatic Potentials vs DFT Descriptors of Reactivity. In Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. S., Sen, K. Eds.; Elsevier Science B.V: Amsterdam, 1996.
(17) Politzer, P.; Murray, J. S.; Concha, M. C. Int. J. Quantum Chem. 2002, 88,19.
(18) Politzer, P.; Laurence, P. R.; Jayasuriya, K. Environ. Health Perspect. 1985,61, 191. doi: 10.1289/ehp.8561191
(19) Sjoberg, P.; Politzer, P. J. Phys. Chem. 1990, 94, 3959. doi: 10.1021/j100373a017
(20) Bader, R. F. W.; Carroll, M. T.; Cheeseman, J. R.; Chang, C. J. Am. Chem. Soc. 1987, 109, 7968. doi: 10.1021/ja00260a006
(21) Lu, T.; Chen, F. W. J. Mol. Graph. Model. 2012, 38, 314. doi: 10.1016/j.jmgm.2012.07.004
(22) Murray, J. S.; Peralta-Inga, Z.; Politzer, P.; Ekanayake, K.; LeBreton, P. Int. J. Quantum Chem. 2001, 83, 245.
(23) Sjoberg, P.; Murray, J. S.; Brinck, T.; Politzer, P. Can. J. Chem. 1990, 68,1 440. doi: 10.1139/v90-001
(24) Politzer, P.; Murray, J. S. The Average Local Ionization Energy: Concepts and Applications. In Theoretical Aspects of Chemical Reactivity; Toro-Labbé, A. Ed.;Elsevier: Amsterdam, 2007; pp 119-137.
(25) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
(26) Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
(27) Weinhold, F. Natural Bond Orbital Methods. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R. Ed.; John Wiley & Sons: West Sussex,1998; Vol.2, pp 1792-1811.
(28) Hirshfeld, F. L. Theor. Chem. Acc. 1977, 44, 129.
(29) Lu, T.; Chen, F. W. J. Theor. Comp. Chem. 2012, 11, 163. doi: 10.1142/S0219633612500113
(30) Bader, F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1994.
(31) Fukui, K. Theory of Orientation and Stereoselection. In Orientation and Stereoselection; Springer: Berlin, 1970; Vol. 15/1, pp 1-85.
(32) Lu, T.; Chen, F. W. Acta Chim. Sin. 2011, 69, 2393. [卢天, 陈飞武. 化学学报, 2011, 69, 2393.]
(33) Liu, S. B. Acta Phys. -Chim. Sin. 2009, 25, 590. [刘述斌. 物理化学学报,2009, 25, 590.] doi: 10.3866/PKU.WHXB20090332
(34) Mohamed Imran, P. K.; Subramani, K. Acta Phys. -Chim. Sin. 2009, 25, 2357.[ Mohamed Imran, P. K.; Subramani, K. 物理化学学报, 2009, 25, 2357.] doi: 10.3866/PKU.WHXB20091131
(35) Yang, W.; Mortier, W. J. J. Am. Chem. Soc. 1986, 108, 5708. doi: 10.1021/ja00279a008
(36) Jin, J. L.; Li, H. B.; Lu, T.; Duan, Y. A.; Geng, Y.; Wu, Y.; Su, Z. M. J. Mol. Model. 2013, 19, 3437. doi: 10.1007/s00894-013-1845-5
(37) Manzetti, S.; Lu, T. J. Phys. Org. Chem. 2013, 26, 473. doi: 10.1002/poc.v26.6
(38) Oláh, J.; Van Alsenoy, C.; Sannigrahi, A. B. J. Phys. Chem. A 2002, 106,3 885.
(39) Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533. doi: 10.1021/ja00905a001
(40) Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U. S. A. 1985, 82, 6723. doi: 10.1073/pnas.82.20.6723
(41) Roy, R. K.; Krishnamurti, S.; Geerlings, P.; Pal, S. J. Phys. Chem. A 1998,102, 3746. doi: 10.1021/jp973450v
(42) Domingo, L. R.; Perez, P.; Saez, J. A. RSC Adv. 2013, 3, 1486. doi: 10.1039/c2ra22886f
(43) Fuster, F.; Sevin, A.; Silvi, B. J. Phys. Chem. A 2000, 104, 852. doi: 10.1021/jp992783k
(44) Lu, T.; Chen, F. W. Acta Phys. -Chim. Sin. 2011, 27, 2786. [卢天, 陈飞武 . 物理化学学报, 2011, 27, 2786.] doi: 10.3866/PKU.WHXB20112786
(45) MacDougall, P. J.; Henze, C. E. Theor. Chem. Acc. 2001, 105, 345. doi: 10.1007/s002140000225
(46) Bader, R. F. W.; Chang, C. J. Phys. Chem. 1989, 93, 2946. doi: 10.1021/j100345a020
(47) Koleva, G.; Galabov, B.; Wu, J. I.; Schaefer III, H. F.; Schleyer, P. v. R. J. Am. Chem. Soc. 2009, 131, 14722.
(48) Zhou, Z.; Parr, R. G. J. Am. Chem. Soc. 1990, 112, 5720. doi: 10.1021/ja00171a007
(49) Ehresmann, B.; Martin, B.; Horn, A. C.; Clark, T. J. Mol. Model. 2003, 9,342.
(50) Bruice, P. Y. Organic Chemistry, 4th ed.; Prentice Hall: New Jersey, 2004.
(51) McMurry, J. Organic Chemistry, 7th ed.; Thomson Higher Education:B elmont, 2008.
(52) Morrison, R. T.; Boyd, R. N. Organic Chemistry, 6th ed.; Prentice Hall, Inc.:New Jersey, 1992.
(53) Wang, J.T; Hu, Q.M; Zhang, B. Z.; Wang, Y.M. Organic Chemistry, 2nd ed.; NanKai University Press: Tianjin, 1993. [王积涛, 胡青眉, 张宝申, 王永梅. 有机化学,第二版; 天津: 南开大学出版社, 1993]
(54) Geerlings, P.; Langenaeker, W.; Proft, F. D.; Baeten, A. Molecular Electrostatic Potentials vs. DFT Descriptors of Reactivity. In Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. S., Sen, K. Eds.; Elsevier Science:A msterdam, 1996; pp 587-617.
(55) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, RevisionB .02; Gaussian Inc.: Wallingford, CT, 2003.
(56) Becke, A. D. J. Chem. Phys. 1993, 98, 1372. doi: 10.1063/1.464304
(57) Hariharan, P. C.; Pople, J. A. Theor. Chem. Acc. 1973, 28, 213.
(58) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. doi: 10.1063/1.447079
(59) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. doi: 10.1063/1.1677527
(60) Multiwfn http://Multiwfn.codeplex.com (accessed Oct 10, 2013).
(61) Lu, T.; Chen, F. W. J. Comput. Chem. 2012, 33, 580. doi: 10.1002/jcc.v33.5 |