Comparative study of various quantum mechanical descriptors for prediction of ionization constant (pKa) of substituted anilines

International Journal of ChemTech Research

Volumn 2, Issue 3, 2010, Pages 1507-1513

  Margabandu, R ^a   Subramani, K ^a  

^a ISLAMIAH COLLEGE   (India)

Author keywords

Global electrophilicity index; PKa; ZDO charge

Indexed keywords

ACID; ANILINE; ANILINE DERIVATIVE; BASE; NITROGEN; REAGENT;

ARTICLE; CHEMICAL COMPOSITION; CHEMICAL REACTION; CONTROLLED STUDY; CORRELATION COEFFICIENT; DENSITY FUNCTIONAL THEORY; DISSOCIATION CONSTANT; ELECTRON; ELECTRON TRANSPORT; ELECTROPHILICITY; IONIZATION; IONIZATION CONSTANT; PREDICTION; PROTON TRANSPORT; QUANTUM MECHANICS; SUBSTITUTION REACTION; ZERO DIFFERENTIAL OVERLAP;

EID: 77957352793     PISSN: None     EISSN: 09744290     Source Type: Journal    
DOI: None     Document Type: Article

References (16)

1. Ammar A, Ibrahim Eid and Abdalrazaq A., Physical Properties of Phenol Compound: Semiempirical Calculation of Substituent Effects, Am. J. Appl. Sci., 2009, 6(7), 1385-1389.
2. Abhilash Thakur., QSAR study on benzenesulfonamide dissociation constant pKa: physicochemical approach using surface tension, ARKIVOC, 2005, xi, 49-58.
3. Rezende Macros C.;, A Theoretical HSAB Study of the Acidity of Carbon Acids CH3Z, J. Braz. Chem. Soc., 2001, 12(1), 73-80.
4. XingYuan, Guang-HuaLu and LiMinsu., Correlation Study of Toxicity of Substituted Phenols to River Bacteria and Their Biodegradability in River Water, Biomed. Environ. Sci., 2005, 18, 281-285.
5. Peterjamessmish and Lorrainemarionnoble., 56th Canadian Chemical Conference of the Chemical Institute of Canada, june 1973.
6. Shalinimehta, Yogeeswariperumal, Sri Ramdharmarj and Indujasridharan., Microwave-assisted synthesis, anticonvulsant activity and quantum mechanical modelling of N-(4-bromo-3-methyl phenyl) semicarbazones, J. Zhej. Univ. Sci-B., 2007, 8(1), 45-55.
7. Erickbastos L, and Wilhelmbader J., Theoretical studies on thermal stability of alkyl-substituted 1, 2-dioxetanes, ARKIVOC, 2007, xiii, 257-272.
8. Farhan Ahmed Pasha, Hemant kumar srivastana, Yakoobbeg and Pashupati Prasad Sigh., DFT Based Electrophilicity Index and QSAR study of Phenols as Anti Leukaemia Agent, Am. J. Immunol., 2006, 2(1), 23-28.
9. Parthasarathi R, Subramanian V and Roy D and Chattaraj PK., Electrophilicity index as a possible descriptor of biological activity, Bioorg. Med. Chem., 2004, 12, 5533-5543.
10. Shenghua L I, Yang He and Jinuansheng, Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principle, Int. J. Mol. Sci. 2004, 15, 13-34.
11. VijayAanamdhi, Shiny George M and Vaidhaya lingam, Synthesis and antimicrobial activities of 1-(5-substituted-2-oxoindolin-3-ylidene)-4-(substituted pyridin-2-yl) thiosemicarbazid, ARKIVOC, 2008, xi, 187-194.
12. John Dearden and Andrew wor, JRC Scientific and Eechnical Reports, EUR 23051, EN- 2007.
13. Ersan demiralp and Williangoddard A, Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethy1enedithio) tetrathiafulvalene (BEDT-TTF or ET), J. Phy Chem., 1994, 98, 9781-9785.
14. AsitChandra K and Minhthongujen, Use of Local Softness for the Interpretation of Reaction Mecha - nisms, Int. J. Mol. Sci. 2002, 3, 310-323.
15. Mati karelson and Victorlobanov S, Quantum-Chemical Descriptors in QSAR/QSPR Studies, Chem. Rev., 1999, 96, 1027-1043.
16. http://www.chem.wise.edu/areas/reich/pkatable/kaimine.gif