Computational nanochemistry study of the molecular structure and properties of ethambutol

Journal of Molecular Modeling

Volumn 19, Issue 9, 2013, Pages 3507-3515

  Salgado Morán, Guillermo ^a   Ruiz Nieto, Samuel ^b   Gerli Candia, Lorena ^c   Flores Holguín, Norma ^e   Favila Pérez, Alejandra ^d   Glossman Mitnik, Daniel ^e  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

^b UNIVERSIDAD DIEGO PORTALES   (Chile)

^c UNIVERSIDAD CATÓLICA DE LA SANTÍSIMA CONCEPCIÓN   (Chile)

^d UNIVERSIDAD AUTÓNOMA DE CHIHUAHUA   (Mexico)

^e CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

Author keywords

Conceptual DFT; DFT; Ethambutol; M06 density functionals; Molecular properties; Molecular structure; TD DFT

Indexed keywords

ETHAMBUTOL;

ARTICLE; CHEMICAL STRUCTURE; DRUG ABSORPTION; ELECTROPHILICITY; MOLECULAR MECHANICS; MOLECULAR MODEL; NANOCHEMISTRY; NUCLEOPHILICITY; PRIORITY JOURNAL;

EID: 84882883190     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1884-y     Document Type: Article

References (37)

1. Yendapally R, Lee R (2008) Design, synthesis and evaluation of novel ethambutol analogues. Bioorg Med Chem Lett 18(5):1607-1611
2. Ozin G, Arsenault AC (2005) Nanochemistry - a chemical approach to nanomaterials. The Royal Society of Chemistry, Cambridge
3. Steed JW, Turner DR, Wallace KJ (2007) Core concepts in supramolecular chemistry and nanochemistry. Wiley, Chichester
4. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York
5. Kohn W, Sham L (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4):1133-1138
6. Zhao Y, Truhlar DG (2008) Density functionals with broad applicability in chemistry. Acc Chem Res 41(2):157-167
7. Zhao Y, Truhlar D (2008) 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. Theor Chem Accounts 120:215-241
8. Zhao Y, Truhlar D (2011) Applications and validations of the Minnesota density functionals. Chem Phys Lett 502:1-13
9. Cervantes-Navarro F, Glossman-Mitnik D (2013) The indigo molecule revisited again: assessment of the Minnesota family of density functionals for the prediction of its maximum absorption wavelengths in various solvents. J Chem 2013:153126
10. Geerlings P, De Proft F, Langenaeker W (2003) Conceptual density functional theory. Chem Rev 103:1793-1873
11. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas A, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09 revision A.1. Gaussian Inc, Wallingford
12. Huzinaga S, Andzelm J, Klobulowski M, Radzio-Audselm E, Sakai Y, Tatewaki H (1984) Gaussian basis sets for molecular calculations. Elsevier, Amsterdam
13. Easton R, Giesen D, Welch A, Cramer C, Truhlar D (1996) The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges. Theor Chem Accounts 93:281-301
14. Lewars E (2003) Computational chemistry-introduction to the theory and applications of molecular and quantum mechanics. Kluwer, Dordrecht
15. Young DC (2001) Computational chemistry - a practical guide for applying techniques to real-world problems. Wiley, New York
16. Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, Chichester
17. Cramer CJ (2004) Essentials of computational chemistry - theories and models, 2nd edn. Wiley, Chichester
18. Tomasi J, Mennucci B, Cancès E (1999) The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level. J Mol Struct (THEOCHEM) 464(1-3):211-226
19. Stratmann R, Scuseria G, Frisch M (1998) An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J Chem Phys 109(19):8218-8224
20. Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 256(4-5):454-464
21. Casida ME, Jamorski C, Casida KC, Salahub DR (1998) Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J Chem Phys 108(11):4439-4449
22. Gorelsky S (2010) Swizard program revision 4.6. http://www.sg-chem.net/, University of Ottawa, Ottawa, Canada
23. Gorelsky S, Lever A (2001) Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods. J Organomet Chem 635(1-2):187-196
24. Allouche A (2011) Gabedit - a graphical user interface for computational chemistry softwares. J Comput Chem 32(1):174-182
25. Zhurko G, Zhurko D (2012) Chemcraft program revision 1.6. http://www.chemcraft.com/, Grigoriy A. Zhurko, United States
26. Mathrusri Annapurna M, Bhanoji Rao M, Ravi Kumar B (2006) Synthesis, spectral characterization and evaluation of pharmacodynamic activity of copper and nickel complexes of ethambutol dihydrochloride. E-J Chem 3(4):274-277
27. Perdew J, Burke K, Ersernhof M (1997) Errata: generalized gradient approximation made simple. Phys Rev Lett 78:1396
28. Zevallos J, Toro-Labbé A (2003) A theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties. J Chil Chem Soc 48:39-47
29. Gorelsky S (2011) AOMix program for molecular orbital analysis-version 6.5. http://www.sg-chem.net/, University of Ottawa, Ottawa, Canada
30. Glossman-Mitnik D (2009) Computational molecular characterization of coumarin-102. J Mol Struct (THEOCHEM) 911(1-3):105-108
31. Glossman-Mitnik D (2009) Computational study of 3,4-diphenyl-1,2,5- thiadiazole 1-oxide for organic photovoltaics. Int J Photoenergy 2009:1-7
32. Ruiz-Anchondo T, Flores-Holguín N, Glossman-Mitnik D (2010) Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study. Molecules 15(7):4490-4510
33. Morell C, Grand A, Toro-Labbé A (2005) New dual descriptor for chemical reactivity. J Phys Chem A 109(1):205-212
34. Morell C, Grand A, Toro-Labbé A (2006) Theoretical support for using the Δf(r) descriptor. Chem Phys Lett 425(4-6):342-346
35. Gázquez JL (2009) Chemical reactivity concepts in density functional theory. In: Chattaraj PK (ed) Chemical reactivity theory: a density functional view, chap 2. CRC/Taylor & Francis, Boca Raton, pp 7-21
36. Gázquez JL, Cedillo A, Vela A (2007) Electrodonating and electroaccepting powers. J Phys Chem A 111(10):1966-1970
37. Chattaraj PK, Chakraborty A, Giri S (2009) Net electrophilicity. J Phys Chem A 113(37):10068-10074