A molecular orbital calculation on the structures of mono and dihydroxy benzenes and their halogen substituted species

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

Volumn 46, Issue 5, 2007, Pages 729-735

  Amrutha, R ^a   Haripriya, P ^a   Lakshmi, S ^a   Chandran, P ^a  

^a MADRAS CHRISTIAN COLLEGE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34548314374     PISSN: 03764710     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (35)

1. Schu″tz M, Bu″rgi T, Leutwyler S & Fischer T, J Chem Phys, 98 (1993) 3763.
2. Schiefke A, Deusen C, Jacoby C, Gerhards M, Schmitt M, Kleinermanns K & Hering P, J Chem Phys, 102 (1995) 9197.
3. Schu″tz M, Bu″rgi T & Leutwyler S, J Mol Struct (Threochem), 276 (1992) 117.
4. Feller D & Feyereisen M W, J Comput Chem, 14 (1993) 1027.
5. Gerhards M, Beckman K & Kleinermanns K, Z Phys, D29 (1994) 224.
6. Gerhards M & Kleinermanns M, J Chem Phys, 103 (1995) 7392.
7. Brown CJ, Acta crystallography, 21 (1966) 170.
8. Wuderlich H & Mootz D, Acta Crystallography Section B, 27 (1971) 1684.
9. Frisch M J, Trucks G W, Schlegel H B, Gill PMW, Johnson B G, Wong M W, Foresman J B, Robb M A, Head-Gordon M, Replogle E S, Gomperts R, Andres J L, Raghavachari K, Binkley J S, Gonzales C, Martin R L, Fox D J, Defrees D J, Baker J, Stewart J J P & Pople J A, Gaussian- 94/DFT (Gaussian Ine, Pittsburgh, PA) 1994.
10. Portalone G, Schultz G, Domenicano A & Harigittai I, Chem Phys Lett, 197 (1992) 482.
11. Yue Qin & Ralph Wheeler A, J Phy Chem, 100 (1996) 10556.
12. Perdew J, Phys Rev B, 33 (1986) 8822.
13. Padma Malar E J & Karl Jug, J Phys Chem, 88 (1984) 3508.
14. Yue Qin & Ralph Wheeler A, J Phys Chem, 100 (1996) 10554.
15. Bock C W, Mendel Trachtman & Philip George, J Mol Struct (Theochem), 139 (1986) 68
16. nd Edn (Cornell University Press, Ithaca, NY) 1940.
17. Bock C W, Mendel Trachtman & Philip George, J Mol Struct (Theochem), 139 (1986) 72.
18. Larsen N W, J Mol Struct, 51 (1979) 176.
19. Aromatic Substitution Reactions, www.cem.msu.
20. Bertholon G, Decoret C, Perrin M, Royer J, Thozet A & Tinland B, Int J Quant Chem, XIX (1981) 1169.
21. Biegler-Konig F, Schonbohm J, Derdau R & Bayles Bader R W F D, AIM 2000, Ver. 1 (Bielefeld, Germany) 2000.
22. Bader R F W, Atoms in Molecules: A Quantum Theory (Calrendon Press: Oxford, U K) 1990.
23. Doo-sik Ahn, Sung-Woo Park, Simgyal Lee & Bongsoo Kim, J Physic Chem-A, 107 (2003) 135.
24. Walter Shaub M, Thermochim Acta, 55 (1982) 61.
25. Siebrand W, Zgierski M Z & Smedarchina Z K, Chem Phys Lett, 279 (1997) 377;
26. Gerhards M, Untenberg C & Schumm S, J Chem Phys, 111 (1999) 7971.
27. Paithasarathy R, Elango M, Subramanian V, Roy D R, Sarkar U & Chattaraj P K, Indian J Chem, 45 A (2006) 111.
28. Koopmans T A, Physica, 1 (1933) 104.
29. Watabe H & Itawa S, J Chem Phys, 105 (1996) 420.
30. Krauss M, Jensen J O & Hameka H F, J Phys Chem 98 (1994) 9955.
31. Gao J, Li N & Friendorf M, J Am Chem Soc, 118 (1996) 4912.
32. Lorentzon J, Malmqvist P A, Fu″lscher M & Roos B O, Theor Chim Acta, 91 (1995) 91.
33. Fang W H, J Chem Phys, 112 (2000) 1204.
34. Pearson R G, J Chem Sci, 117 (2005) 369.
35. Kar T, Scheiner S & Sannigrahi A B, J Mol Struct (Theochem), 427 (1998) 79.