Electronegativity equalization method: Parameterization and validation for large sets of organic, organohalogene and organometal molecule

International Journal of Molecular Sciences

Volumn 8, Issue 7, 2007, Pages 572-582

  Vařeková, Radka Svobodová ^a   Jiroušková, Zuzana ^a   Vaněk, Jakub ^a   Suchomel, Šimon ^a   Koča, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

Author keywords

Charge distribution; Electronegativity Equalization Method; Organohalogenes; Organometals; Parameterization

Indexed keywords

BROMINE; CARBON; CHLORINE; FLUORINE; HYDROGEN; IODINE; IRON; NITROGEN; ORGANIC MATTER; ORGANOHALOGEN DERIVATIVE; ORGANOMETALLIC COMPOUND; OXYGEN; SULFUR; ZINC;

ANALYTIC METHOD; ARTICLE; CHEMICAL STRUCTURE; CROSSOVER PROCEDURE; CRYSTAL STRUCTURE; DATA BASE; ELECTROMAGNETIC FIELD; PHYSICAL PARAMETERS; PREDICTION; QUALITY ADJUSTED LIFE YEAR; SENSITIVITY ANALYSIS; VALIDATION PROCESS;

EID: 34547615155     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/i8070572     Document Type: Article

References (27)

1. Mortier, W.J.; Van Genechten, K.; Gasteiger, J. Electronegativity Equalization: Application and Parametrization. J. Am. Chem. Soc. 1985, 107, 829-835.
2. Mortier, W.J.; Ghosh, S.K.; Shankar, S. Electronegativity Equalization Method for the Calculation of Atomic Charges in Molecules. J. Am. Chem. Soc. 1986, 108, 4315-4320.
3. Van Genechten, K.A.; Mortier, W.J.; Greelings, P. Intrinsic Framework Electronegativity: A Novel Concept in Solid State Chemistry. J. Chem. Phys. 1987, 86, 5063-5071.
4. Parr, R.G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
5. Bartolotti, L.J.; Flurchick, K. An Introduction to Density Functional Theory. Rev. Comp. Chem. 1996, 7, 187-216.
6. Parr, R.G.; Donnelly, R.A.; Levy, R.A.; Palke, W.E.J Electronegativity: The Density Functional Viewpoint. Chem. Phys. 1978, 68, 3801-3807.
7. Donnelly, R.A.; Parr, R.G. Elementary Properties of an Energy Functional of the First-order Reduced Density Matrix. J. Chem. Phys. 1978, 69, 4431-4439.
8. Sanderson, R.T. Chemical Bond and Bond Energies; Academic Press: New York, 1976.
9. Sanderson, R.T. Polar Covalence; Academic Press: New York, 1983.
10. Parr, R.G.; Pearson, R.G. Absolute Hardness: Companion Parameter to Absolute Electronegativity. J. Am. Chem. Soc. 1983, 105, 7512-7522.
11. Grant, G.H.; Richards, W.G. Computational Chemistry; Oxford University Press: USA, 1995.
12. Bachrach, S.M. Population Analysis and Electron Densities from Quantum Mechanics. Rev. Comp. Chem. 1994, 5, 171-227.
13. Bultinck, P.; Langenaeker, W.; Lahorte, P.; DeProft, F.; Geerlings, P.; Waroquier, M.; Tollenaere, J.P. The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations. J. Phys. Chem. A 2002, 106, 7887-7894.
14. Bultinck, P.; Langenaeker, W.; Lahorte, P.; DeProft, F.; Geerlings, P.; Van Alsenoy, C.; Tollenaere, J.P. The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes. J. Phys. Chem. A 2002, 106, 7895-7901.
15. Yang, Z.-Z.; Shen, E.-Z.; Wang, L.-H. A scheme for Calculating Atomic Charge Distribution in Large Molecules Based on Density Functional Theory and Electronegativity Equalization. J. Mol. Struct. (Theochem) 1994, 312, 167-173.
16. Yang, Z.-Z.; Shen, E.-Z. Molecular Electornegativity in Density Functional Theory (I). Sci. China B 1995, 38, 521-528.
17. Yang, Z.-Z.; Shen E.-Z. Molecular Electronegativity in Density Functional Theory (II). Sci. China B 1996, 39, 20-28.
18. Menegon, G.; Shimizu, K.; Farah, J.P.S.; Dias, L.G.; Chaimovich, H. Parameterization of the Electronegativity Equalization Method Based on the Charge Model 1. Phys. Chem. Chem. Phys. 2002, 4, 5933-5936.
19. 3 Interface. Phys. Rev. B 2004, 69, 1-11.
20. Bollmann, L.; Hillhouse, H.W.; Delgass W.N. Calibration of an Electronegativity Equalization Method Based on Dft Results to Evaluate the Partial Charges, Global Softness, and Local Softness of Zeolite Structures. Comp. Mol. Sci. Eng. Forum 2005, 21, 597d.
21. Milne, G.W.A.; Nicklaus, M.C.; Driscoll, J.S.; Wang, S.; Zaharevitz. D. National Cancer Institute Drug Information System 3D Database. J. Chem. Inf. Comput. Sci. 1994, 34, 1219-1224.
22. Allen, F.H.; Kennard, O. Cambridge Structural Database. Chem. Des. Autom. News 1993, 8, 31-37.
23. Eaton, P.E., Millikan, R.; Engel, P. The CHEMX Reference Manual; Chemical Design Ltd: Oxford, 1990.
24. Dalby, A.; Nourse, J.G.; Hounshell, W.D.; Gushurst, A.K.I.; Grier, D.L.; Leland, B.A.; Laufer, J. Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255.
25. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery Jr., J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J.J.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian Inc.: Pittsburgh, 2001.
26. Nemhauser, G.L.; Rinnooy, A.H.G. Optimization; North-Holland: Amsterdam, 1989.
27. Svobodová Vařeková, R.; Koča, J. Optimized and Parallelized Implementation of the Electronegativity Equalization Method and the Atom-Bond Electronegativity Equalization Method. J. Comput. Chem. 2005, 27, 396-405.