Effect of optimised hybridization displacement charge on the description of molecular electrostatic potentials of some substituted acetaldehydes

Proceedings of the Indian Academy of Sciences: Chemical Sciences

Volumn 108, Issue 5, 1996, Pages 469-484

  Gopi Mohan, C ^a   Suresh, C H ^b   Mishra, P C ^b  

^a BANARAS HINDU UNIVERSITY   (India)

^b UNIVERSITY OF PUNE   (India)

Author keywords

Acetaldehyde; Hybridization displacement charge; Molecular electrostatic potential

Indexed keywords

ELECTRIC CHARGE; ELECTROSTATICS; FLUORINE COMPOUNDS;

ACETALDEHYDES; ELECTROPHILIC REACTIVITY; HYBRIDIZATION DISPLACEMENT CHARGES (HDC); MODIFIED NEGLECT OF DIFFERENTIAL OVERLAP (MNDO); MOLECULAR ELECTROSTATIC POTENTIAL (MEP) MAPS; SELF CONSISTENT FIELD (SCF) WAVEFUNCTIONS;

ALDEHYDES;

EID: 0030261530     PISSN: 02534134     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (37)

1. Bader R F W 1975 Acc. Chem. Res. 8 34
2. Bader R F W, Nguyen-Dang T T and Tal Y 1981 Rep. Prog. Phys. 44 893
3. Bonaccorsi R, Pullman A, Scrocco E and Tomasi E 1972 Theor. Cliim. Acta 24 51
4. Dewar M J S and Thiel W 1977 J. Am. Chem. Soc. 99 4899,4907
5. Foster J M and Boys S F 1960 Rev. Mod. Phys. 32 300
6. Gadre S R and Shrivastava I H 1993 Chem. Phys. Lett. 204 350
7. Gadre S R, Kulkarni S A and Shrivastava I H 1992 J. Chem. Phys. 96 5253
8. Gadre S R, Pundlik S S and Shrivastava I H 1994 Proc. Indian Acad. Sei. (Chem. Sei.) 106 303
9. Gadre S R, Kulkarni S A, Suresh C H and Shrivastava I H 1995 Chem. Phys. Lett. 239 273
10. Ghermani N E, Bouhmaida N, Lecomte C, Papet A L and Marsura A 1994 J. Phys. Chem. 98 6287
11. Grice M E, Murray J S and Politzer P 1994 J. Mol. Graphics 12 169
12. Gussoni M 1984 J. Mol. Struct. 113 324
13. Iijima T and Kimura M 1969 Bull. Client. Soc. Jpn. 42 2159
14. Iijima T and Tsuchiya S 1972 J. Mol. Spectrosc. 44 88
15. Jug K and Kölle C 1994 Proc. Indian Acad. Sei. (Chem. Sei.) 106 283
16. Jug K and Maksic Z B 1991 Theoretical models of chemical bonding, Part III: Molecular spectroscopy, electronic structure and intra-molecitlar interactions (ed.) Z B Maksic (Berlin: Springer-Verlag) p. 235, and references cited therein
17. Kilb R W, Lin C C and Wilson E B 1957 J. Chem. Phys. 26 1695
18. Kumar A, Mohan C G and Mishra P C 1995 Int. J. Quantum Chem. 55 53
19. Kumar A, Mohan C G and Mishra P C 1996 J. Mol. Struct. (Theochem.) 361 135
20. Luque F J, Sanz F, Illas F, Ponplana R and Smeyers Y G 1988 Eur. J. Med. Chem. 23 7
21. Meister J and Schwartz W H E 1994 J. Phys. Chem. 98 8245
22. Mohan C G and Mishra P C 1994 Proc. Indian. Acad. Sei. (Chem. Sei.) 106 277
23. Mohan C G, Kumar A and Mishra P C 1995 J. Mol. Struct. (Theochem.) 332 171
24. Mohan C G, Kumar A and Mishra P C 1996 Int. J. Quantum Chem. 60 (in press)
25. Murray J S, Lane P, Brinck T and Politzer P 1993 J. Phys. Chem. 97 5144
26. Nair A C and Mishra P C 1994 J. Mol. Struct. (Theochem.) 315 203
27. Politzer P and Murray J S 1991 Reviews in computational chemistry (eds) K B Lipkowitz and D B Boyd (New York: VCH) vol. 2 ch. 7
28. Pople J A and Beveridge D L 1970 Approximate molecular orbital theory (New York: McGraw-Hill)
29. Prettre C G and Pullman A 1972 Theor. Chim. Acta 25 83
30. Reynolds C A, Essex J W and Richards W G 1992 J. Am. Chem. Soc. 114 9075
31. Rodriguez J, Manaut F and Sanz F 1993 J. Comput. Chem. 14 922
32. Sadlej J 1985 Semi-empirical methods of quantum chemistry (New York: John Wiley)
33. Santhosh C and Mishra P C 1994 Int. J. Quantum Chem. 51 335
34. Scrocco E and Tomasi J 1978 Adv. Quantum Chem. 11115
35. Shirsat R N, Bapat S V and Gadre S R 1992 Chem. Phys. Lett. 200 373
36. Shukla M K and Mishra P C 1995 J. Mol. Struct. (Theochem.) 340 159
37. Williams D E and Yan J M 1988 In Advances in atomic and molecular physics (eds) S D Bates and B Bederson (New York: Academic Press) vol. 23, p. 87