CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles

Journal of Molecular Graphics and Modelling

Volumn 25, Issue 4, 2006, Pages 455-458

  Glossman Mitnik, Daniel ^a  

^a PRINATEC   (Mexico)

Author keywords

CBS QB3; Electronegativity; Electrophilicity; Hardness; Polarizability; Thiadiazoles

Indexed keywords

DERIVATIVES; ISOMERS; NITROGEN; QUANTUM THEORY;

CBS-QB3; ELECTRONEGATIVITY; ELECTROPHILICITY; POLARIZABILITY; THIADIAZOLES; THIOPHENE;

SULFUR COMPOUNDS;

1,2,4 THIADIAZOLE DERIVATIVE; 1,3,4 THIADIAZOLE DERIVATIVE; NITROGEN DERIVATIVE; THIADIAZOLE DERIVATIVE; THIOPHENE DERIVATIVE;

ARTICLE; ISOMER; MATHEMATICAL MODEL; MOLECULAR MODEL; POLARIZATION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM CHEMISTRY;

ELECTROSTATICS; ISOMERISM; MODELS, MOLECULAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; THIADIAZOLES;

EID: 33751113666     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2006.03.001     Document Type: Article

References (26)

1. Karelson M. Quantum-chemical descriptors in QSAR. In: Bultinck P., De Winter H., Langenaeker W., and Tollenaere J.P. (Eds). Computational Medicinal Chemistry for Drug Discovery (2004), Marcel Dekker Inc., New York
2. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
3. Pearson R.G. Chemical Hardness: Applications from Molecules to Solids (1997), Wiley-VCH, Weinheim, FRG
4. Chattaraj P.K., Nath S., and Maiti B. Reactivity descriptors. In: Bultinck P., De Winter H., Langenaeker W., and Tollenaere J.P. (Eds). Computational Medicinal Chemistry for Drug Discovery (2004), Marcel Dekker Inc., New York
5. Downs G.M. Molecular descriptors. In: Bultinck P., De Winter H., Langenaeker W., and Tollenaere J.P. (Eds). Computational Medicinal Chemistry for Drug Discovery (2004), Marcel Dekker Inc., New York
6. Glossman M.D. J. Mol. Struct. (Theochem.) 330 (1995) 385-388
7. Glossman M.D. J. Mol. Struct. (Theochem.) 390 (1997) 67-78
8. In: Nalwa H.S. (Ed). Handbook of Organic Conductive Molecules and Polymers (1997), Wiley-VCH, Chichester, UK
9. Weinstock L.M., Shinkai I., and Potts K.T. Comprehensive Heterocyclic Chemistry vol. 6 (1984), Pergamon, Oxford, UK
10. Müllen K., and Wegner G. Electronic Materials: The Oligomer Approach (1998), Wiley-VCH, Weinheim, FRG
11. Young D. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems (2001), John Wiley and Sons, New York
12. Cramer C.J. Essentials of Computational Chemistry: Theories and Models (2004), John Wiley and Sons, Chichester
13. Leung-Toung R., Wodzinska J., Li W., Lowrie J., Kukreja R., Desilets D., Karimian K., and Tam T.F. Bioorg. Med. Chem. 11 (2003) 5529-5537
14. Tam T.F., Leung-Toung R., Li W., Spino M., and Karimian K. Mini Rev. Med. Chem. 5 (2005) 367-379
15. Castro A., Castaño T., Encinas A., Porcal W., and Gil C. Bioorg. Med. Chem. 14 (2006) 1644-1652
16. Bhattacharya P., Leonard J.T., and Roy K. Bioorg. Med. Chem. 13 (2005) 1159-1165
17. Borghini A., Pietra D., Domenichelli P., and Bianucci A.M. Biorg. Med. Chem. 13 (2005) 5330-5337
18. Michaelidou A.S., and Hadjipavlou-Litina D. Chem. Rev. 105 (2005) 3235-3271
19. Oruc E.C., Rollas S., Kandemirli F., Shvets N., and Dimoglio A.S. J. Med. Chem. 47 (2004) 6760-6767
20. Montgomery J.A., Frisch M.J., Ochterski J.W., and Petersson Jr. G.A. J. Chem. Phys. 112 (2000) 6532
21. Montgomery J.A., Frisch M.J., Ochterski J.W., and Petersson Jr. G.A. J. Chem. Phys. 110 (1999) 2822
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian Inc., Wallingford CT, 2004.
23. Foresman J.B., and Frisch Æ. Exploring Chemistry with Electronic Structure Methods. 2nd ed. (1996), Gaussian Inc., Pittsburgh, PA
24. Glossman-Mitnik D., and Márquez-Lucero A. J. Mol. Struct. (Theochem.) 548 (2001) 153-163
25. Parr R.G., von Szentpaly L., and Liu S. J. Am. Chem. Soc. 121 (1999) 1922
26. Glossman-Mitnik D. J. Mol. Struct. (Theochem.) 634 (2003) 77-81