Computational study of the chemical reactivity properties of the Rhodamine B molecule

Procedia Computer Science

Volumn 18, Issue , 2013, Pages 816-825

  Glossman Mitnik, Daniel ^a  

^a CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

Author keywords

Chemical reactivity; Conceptual DFT; DFT; M06 density functionals; Molecular structure; Rhodamine B

Indexed keywords

EID: 84896985606     PISSN: 18770509     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1016/j.procs.2013.05.246     Document Type: Conference Paper

References (52)

1. R. Jain, M. Mathr, S. Sikarwar, A. Mittal, Removal of the Hazardous Dye Rhodamine B Through Photocatalytic and Adsorption Treatments, Journal of Environmental Management 85 (2007) 956-964.
2. P. Politzer, J. Murray, The Fundamental Nature and Role of the Electrostatic Potential in Atoms and Molecules, Theoretical Chemistry Accounts 108 (2002) 134.
3. J. Murray, P. Politzer, The Electrostatic Potential: An Overview, WIREs Computational Molecular Science 1 (2011) 153-163.
4. C. Morell, A. Grand, A. Toro-Labbé, New Dual Descriptor for Chemical Reactivity, The Journal of Physical Chemistry A 109 (1) (2005) 205-212.
5. C. Morell, A. Grand, A. Toro-Labbé, Theoretical Support for Using the Δf(r) Descriptor, Chemical Physics Letters 425 (4-6) (2006) 342 - 346.
6. R. Pearson, The Principle of Maximum Hardness, Accounts of Chemical Research 26 (1993) 250-255.
7. R. Pearson, Hard and Soft Acids and Bases, Journal of the American Chemical Society 85 (1963) 3533-3539.
8. R. Pearson, Recent Advances in the Concept of Hard and Soft Acids and Bases, Journal of Chemical Education 64 (1987) 561.
9. J. Gázquez, The Hard and Soft Acids and Bases Principle, Journal of Physical Chemistry A 101 (1997) 4657-59.
10. P. Ayers, R. Parr, R. Pearson, Elucidating the Hard/Soft Acid/Base Principle: A Perspective Based on Half-Reactions, Journal of Chemical Physics 124 (2006) 194107.
11. C. Cárdenas, N. Rabi, P. Ayers, C. Morell, P. Jaramillo, P. Fuentealba, Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential, Journal of Physical Chemistry A 113 (2009) 8660.
12. H. Chermette, Density Functional Theory: A Powerful Tool for Theoretical Studies in Coordination Chemistry, Coordination Chemistry Reviews 178-180 (1998) 699-701.
13. H. Chermette, Chemical Reactivity Indexes in Density Functional Theory, Journal of Computational Chemistry 20 (1999) 129-154.
14. P. Geerlings, F. De Proft, W. Langenaeker, Conceptual Density Functional Theory, Chemical Reviews 103 (2003) 1793-1873.
15. Y. Zevatskii, D. Samoilov, Some Modern Methods for Estimation of Reactivity of Organic Compounds, Russian Journal of Organic Chemistry 43 (2007) 483-500.
16. P. Ayers, The Dependence on and Continuinity of the Energy and other Molecular Properties with Respect to the Number of Electrons, Journal of Mathematical Chemistry.
17. R. Parr, W. Yang, Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity, Journal of the American Chemical Society 106 (1984) 4049-4050.
18. W. Yang, R. G. Parr, R. Pucci, Electron Density, Kohn-Sham Frontier Orbitals, and Fukui Functions, The Journal of Chemical Physics 81 (6) (1984) 2862-2863.
19. P. Fuentealba, P. Pérez, R. Contreras, On the Condensed Fukui Function, Journal of Chemical Physics 113 (2000) 2544.
20. F. Bulat, E. Chamorro, P. Fuentealba, A. Toro-Labbé, Condensation of Frontier Molecular Orbital Fukui Functions, Journal of Physical Chemistry A 108 (2004) 342-349.
21. A. Toro-Labbé (Ed.), Theoretical Aspects of Chemical Reactivity, Vol. 19, Elsevier Science, Amsterdam, 2007.
22. P. Ayers, C. Morell, F. De Proft, P. Geerlings, Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density, Chemistry - A European Journal 13 (29) (2007) 8240-8247.
23. C. Morell, P. Ayers, A. Grand, S. Gutiérrez-Oliva, A. Toro-Labbé, Physical Chemistry - Chemical Physics 10 (2008) 7239.
24. C. Morell, A. Hocquet, A. Grand, B. Jamart-Grégoire, A Conceptual DFT Study of Hydrazino Peptides: Assessment of the Nucleophilicity of the Nitrogen Atoms by Means of the Dual Descriptor Δf (r), Journal of Molecular Structure: THEOCHEM 849 (2008) 46-51.
25. P. Fuentealba, R. G. Parr, Higher-Order Derivatives in Density-Functional Theory, Specially the Hardness Derivative ∂η/∂N, The Journal of Chemical Physics 94 (8) (1991) 5559-5564.
26. R. G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
27. R. Flores-Moreno, Symmetry Conservation in Fukui Functions, Journal of Chemical Theory and Computation 6 (1) (2010) 48-54.
28. J. Martínez, Local Reactivity Descriptors from Degenerate Frontier Molecular Orbitals, Chemical Physics Letters 478 (2009) 310-322.
29. 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, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, A. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09 Revision A.1, gaussian Inc. Wallingford CT 2009.
30. S. Huzinaga, J. Andzelm, M. Klobulowski, E. Radzio-Audselm, Y. Sakai, H. Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
31. R. Easton, D. Giesen, A.Welch, C. Cramer, D. Truhlar, The MIDI Basis Set for Quantum Mechanical Calculations of Molecular Geometries and Partial Charges, Theoretical Chemistry Accounts 93 (1996) 281-301.
32. E. Lewars, Computational Chemistry - Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Kluwer Academic Publishers, Dordrecht, 2003.
33. D. C. Young, Computational Chemistry - A Practical Guide for Applying Techniques to Real-World Problems, John Wiley & Sons, New York, 2001.
34. F. Jensen, Introduction to Computational Chemistry, 2nd Edition, John Wiley & Sons, Chichester, England, 2007.
35. C. J. Cramer, Essentials of Computational Chemistry - Theories and Models, 2nd Edition, John Wiley & Sons, Chichester, England, 2004.
36. Y. Zhao, D. G. Truhlar, Density Functionals with Broad Applicability in Chemistry, Accounts of Chemical Research 41 (2) (2008) 157-167.
37. Y. Zhao, D. Truhlar, The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited states, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals, Theoretical Chemistry Accounts 120 (2008) 215-241.
38. Y. Zhao, D. Truhlar, Applications and Validations of the Minnesota Density Functionals, Chemical Physics Letters 502 (2011) 1-13.
39. J. Perdew, K. Burke, M. Ersernhof, Errata: Generalized Gradient Approximation Made Simple, Physical Review Letters 78 (1997) 1396.
40. J. Janak, Proof that ∂E/∂ni = in Density Functional Theory, Physical Review B 18 (1978) 7165-7168.
41. J. Zevallos, A. Toro-Labbé, A Theoretical Analysis of the Kohn-Sham and Hartree-Fock Orbitals and their Use in the Determination of Electronic Properties, Journal of the Chilean Chemical Society 48 (2003) 39-47.
42. Z. B. Maksíc, R. Vianello, Physical Origin of Chemical Phenomena: Interpretation of Acidity, Basicity, and Hydride Affinity by Trichotomy Paradigm, Pure and Applied Chemistry 7 (6) (2007) 1003-1021.
43. Z. B. Maksić, B. Kovačević, R. Vianello, Advances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation: A Theoretical account, Chemical Reviews 112 (2012) 5240-5270.
44. S. Gorelsky, AOMix Program for Molecular Orbital Analysis - Version 6.5, university of Ottawa, Ottawa, Canada (2011). URL http://www.sg-chem.net/.
45. S. Gorelsky, A. Lever, Electronic Structure and Spectra of Ruthenium Diimine Complexes by Density Functional Theory and INDO/S. Comparison of the Two Methods, Journal of Organometallic Chemistry 635 (1-2) (2001) 187 - 196.
46. T. Ruiz-Anchondo, D. Glossman-Mitnik, Computational Characterization of the β, β-Carotene Molecule, Journal of Molecular Structure: THEOCHEM 913 (1-3) (2009) 215 - 220.
47. D. Glossman-Mitnik, Computational Study of 3, 4-Diphenyl-1, 2, 5-Thiadiazole 1-Oxide for Organic Photovoltaics, International Journal of Photoenergy 2009 (2009) 1-7.
48. D. Glossman-Mitnik, Computational Molecular Characterization of Coumarin-102, Journal of Molecular Structure: THEOCHEM 911 (1-3) (2009) 105-108.
49. T. Ruiz-Anchondo, N. Flores-Holguín, D. Glossman-Mitnik, Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study, Molecules 15 (7) (2010) 4490-4510.
50. J. L. Gázquez, A. Cedillo, A. Vela, Electrodonating and Electroaccepting Powers, The Journal of Physical Chemistry A 111 (10) (2007) 1966-1970.
51. P. K. Chattaraj, A. Chakraborty, S. Giri, Net Electrophilicity, The Journal of Physical Chemistry A 113 (37) (2009) 10068-10074.
52. J. L. Gázquez, Chemical Reactivity Concepts in Density Functional Theory, in: P. K. Chattaraj (Ed.), Chemical Reactivity Theory: A Density Functional View, CRC Press - Taylor & Francis Group, Boca Raton, Fl., 2009, Ch. 2, pp. 7-21.