Prediction of pKa from basic principles: Ab initio and DFT studies on some molecules

Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry

Volumn 48, Issue 4, 2009, Pages 520-525

  Hazarika, P ^a   Sarma, Rajib L ^a   Karim, M ^a   Bezbaruah, B ^a   Kalita, R ^a   Medhi, C ^a  

^a GAUHATI UNIVERSITY   (India)

Author keywords

Ab initio calculations; Acid base equilibrium; Acid dissociation; Continuum model; SCRF method; Theoretical chemistry

Indexed keywords

EID: 67651109090     PISSN: 03764710     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (16)

1. Fornefeld-schwarz U M &Svejda P, J Chem Eng Data, 44 (1999) 597.
2. Fornefeld-schwarz U M &Svejda P, ELDATA Int Electr J Phys Chem Data, 3 (1997) 17
3. Fornefeld-schwarz U M, Klein A &Svejda P, ELDATA Int. Electr. J Phys Chem Data, 3 (1997) 131.
4. Sathyanarayana B, Ranjith Kumar B, Savitha Jyostna T &Satyanarayana N, J Chem Thermodyn, 39 (2007) 16.
5. Savitha Jyostna T, Sathyanarayana B &Satyanarayana N, J Chem Thermodyn, 38 (2006) 1438.
6. Satyanarayana N, Sathyanarayana B &Savitha Jyostna T, J Chem Eng Data, 52 (2007) 405.
7. Sathyanarayana B, Savitha Jyostna T &Satyanarayana N, Indian J Pure Appl Phys, 44 (2006) 587.
8. Ranjith Kumar B, Murali Krishna P, Sathyanarayana B, Savitha Jyostna T &Satyanarayana N, Indian J Chem, 47A (2008) 1026.
9. Nikam P S, Shirsat L N &Hasan M, J Chem Eng Data, 43 (1998) 732.
10. Redlich 0 &Kister A T, lnd Eng Chem, 40 (1948) 345.
11. Wankhede N N, Wankhede D S, Lande M K &Arbad B R, J Chem Thermodyn, 38 (2006) 1664.
12. Jacobson B, J Chem Phys, 20 (1952) 927.
13. th Edn, (Wiley-Interscience, New York) 1986.
14. Jannelli L, Lopez A &Saiello S, J Chem Eng Data, 25 (1980) 259.
15. Abdullah M O, Al-Madfi S H F &Awwad AM, J Chem Eng Data, 32 (1987) 161.
16. Barthel J, Eldar Data Bank Phys Chemie, Berlin, (1990).