Acetamide planarity revisited : Density functional and second order Møeller-Plesset perturbation studies

Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry

Volumn 37, Issue 11, 1998, Pages 1092-1096

  Cuevas, G ^a   Renugopalakrishnan, V ^a,b,c   Garduno Juarez R ^d   Hagler, A T ^c  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b BOSTON CHILDREN S HOSPITAL   (United States)

^c Biosym/MSI   (United States)

^d INSTITUTO DE CIENCIAS FÍSICAS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0542395836     PISSN: 03764699     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (43)

1. Radom L, Lathan W A, Hehre W J & Pople J A, Aust J Chem, 25,1972, 1601
2. Hagler A T, Leiserowitz L & Tuval M, J Am Chem Soc, 78,1976, 4600
3. Caillet J, Claverie P & Pullman B, Theor Chim Acta, 47,1978, 17
4. Nalewajski J, J Am Chem Soc, 100,1978, 41
5. Fogorasi G, Pulay P, Torok F & Bogs J E, J Mol Structure, 69,1980, 79
6. Williams J O, Alsenoy V C & Schafer L, J Mol Struct, (Theochem), 76,1981, 171
7. Radom L & Riggs N V, Aust J Chem, 35,1982, 1071.
8. Fogarasi G & Balazas A, J Molecular Structure, 133,1985, 105.
9. Jeffrey G A, Houk K N, Padden-Row M N Rondan N G & Mitra J, J Am Chem Soc, 107,1985, 321
10. Jasien P G, Stevens W J & Krauss M J, J Molecular Structure, 139,1986,197.
11. Lim K-T & Francl M M, J Phys Chem, 91,1987, 2716.
12. Popelier P, Lenstra A T H van Alsenoy C & Geise H J, J Am Chem Soc, 111,1989, 5658
13. Jeffrey G A, Ruble J R, McMullan R K, DeFrees D J, Binkley J S & Pople J A, Acta Cryst, B36,1980, 2292
14. Kitson D H, Avbelj F, Moult J, Nguyen D T, Mertz J E, Hadzí D & Hagler A T, Proc Natl Acad Sci USA, 90,1993,1993 and references cited therein.
15. Maple J R, Hwang M J, Stockfish T P, Dinur U, Waldman M, Ewig C S. & Hagler A T, J Comput Chem, 5,1994, 162
16. Parr R G & Yang W, Density functional theory of atoms and molecules (Oxford University Press, New York, NY, USA)1989.
17. Labanowski J A & Andzelm J, Density functional methods in chemistry (Springer-Verlag, New York, NY, USA)1991.
18. Zeigler T, Chem Rev, 91,1991, 651.
19. Andzelm J & Wimmer E, J Chem Phys, 96,1992, 1280.
20. Sosa C, Andzelm J, Elkin B C, Wimmer E, Dobs K D & Dixon J A, J Phys Chem, 96,1992, 6630.
21. Raghavachari K, J Chem Phys, 81,1984, 1383.
22. Lee C, Yang W & Parr R G, Phys Rev, B37,1988, 785.
23. Miehlich B, Savin A, Stoll H & Preuss H, Chem Phys Lett, 157,1989, 200.
24. Murray C W, Handy N C & Laming, G, J Molecular Phys, 78,1993, 997
25. Vosko S H, Wilk L & Nusair M, Can J Phys, 58,1980, 1200.
26. Becke A D, Phys Rev, A38,1988, 3098.
27. Perdew J P, Phys Rev Lett, 55,1985, 1665.
28. Stephens P J, Devlin F J, Chabalowski C F & Frisch M J, J Phys Chem, 98,1994, 11623.
29. Becke A D, J Chem Phys, 98,1993, 1372.
30. Becke A D, J Chem Phys, 98,1993, 5648.
31. Pople J A, Head-Gordon M, Fox D J, Raghavachari K & Curtiss L A, J Chem Phys, 90,1989, 5622.
32. Baker J & Scheiner A, TurboDFT, BIOSYM/MSI, Inc San Diego, CA, USA.
33. Gaussian 92/DFT, Revision G-2, Frisch M J, Trucks G W, Schlegel H B, Hill P M W, Johnson B G, Wong M W, Foresman J B Õ, Robb M A, Head-Gordon M, Replogle E S, Gomperts R, Andres J L, Raghavachari K, Binkley J S, Gonzalez C, Martin R L, Fox D J, Defrèes D J, Baker J, Stewart J J P & Pople J A, Gaussian Inc., Pitssburgh, PA,1993.
34. Møeller C & Plesset M S, Phys. Rev,.46,1934, 618.
35. Frisch M.J, Head-Gordon M, Pople J A, Chem Phys Lett, 166,1990, 281.
36. Frisch M J, Head-Gordon M & Pople J A, Chem Phys Lett, 153,1988,.503.
37. Head-Gordon M, Pople J A & Frisch M J, Chem Phys Lett, 153,1988, 503.
38. Kitano M & Kuchitsu K, Bull Chem Soc, Japan, 46,1973, 3048.
39. Hansen E L, Larsen N W & Nicolaisen M, Chem Phys Lett, 69,1980, 69.
40. Kydd R A & Dunham A R C, J Mol Structure, 69,1980, 79.
41. Wong M W & Wiberg K B, J Phys Chem, 96,1992, 668.
42. Axe F, Renugopalakrishnan V & Hagler A T, J Chem Res,1998, 242.
43. Axe F, Renugopalakrishnan V & Hagler A T, J Chem Res,1998, S 1