Theoretical analysis of the internal rotation in aminoborane and borylphosphine

Theoretical Chemistry Accounts

Volumn 101, Issue 5, 1999, Pages 311-318

  Mo, Yirong ^a,b   Peyerimhoff, Sigrid D ^a  

^a UNIVERSITY OF BONN   (Germany)

^b XIAMEN UNIVERSITY   (China)

Author keywords

Block localized wavefunction method; Conjugation; Hyperconjugation; Orbital deletion procedure

Indexed keywords

EID: 0033417920     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050446     Document Type: Article

References (71)

1. Kuznesof PM, Shriver DF, Stafford FE (1968) J Am Chem Soc 90:2557
2. Hoffmann R (1964) J Chem Phys 40:2474
3. Baird NC, Whitehead MA (1967) Can J Chem 45:2059
4. Armstrong DR, Duke BJ, Perkins PG (1969) J Chem Soc A 2566
5. Nelson SF, Kessel CR, Brien DJ, Weinhold F (1980) J Org Chem 45:2116
6. Dewar MJS, McKee ML (1980) J Mol Struct 68:105
7. Bentley TW (1982) J Org Chem 47:60
8. Maouche B, Gayoso J (1983) Int J Quantum Chem 23:891
9. Aslangul C, Veillard A, Daudel R, Gallais F (1971) Theor Chim Acta 23:211
10. Gropen O, Seip HM (1974) Chem Phys Lett 25:206
11. Dill JD, Schleyer PvR, Pople JA (1975) J Am Chem Soc 97:3402
12. Hinde AL, Pross A, Radom L (1980) J Comput Chem 1:118
13. Fjeldberg F, Gunderson G, Jonvik T, Seip HM, SFbø S (1980) Acta Chem Scand A 34:547
14. Magnusson E (1985) Tetrahedron 41:5235
15. Budzelaar PHM, Kos AJ, Clark T, Schleyer PvR (1985) Organometallics 4:429
16. Bonačić-Koutecky V, Michl J (1985) J Am Chem Soc 107:1765
17. Ha TK (1986) J Mol Struct (THEOCHEM) 136:165
18. Oritz JV (1989) Chem Phys Lett 156:489
19. McKee ML (1992) J Phys Chem 96:5380
20. Allen TL, Fink WH (1993) Inorg Chem 32:4230
21. (a) Sakai S (1993) Chem Phys Lett 217:288;
22. (b) Sakai S (1995) J Phys Chem 99:5883
23. Sakai S (1995) J Phys Chem 99:9080
24. Minyaev RM, Wales DJ, Walsh TR (1997) J Phys Chem 101:1384
25. (a) Bock H, Fuss W (1971) Chem Ber 104:1687;
26. (b) Fuss W, Bock H (1974) J Chem Phys 61:1613
27. Thorne LR, Gwinn WD (1982) J Am Chem Soc 104:3822
28. Jolly WL (1986) J Phys Chem 90:6790
29. (a) Gerry MCL, Lewis-Bevan W, Merer AJ, Westwood NPC (1985) J Mol Spectr 110:153;
30. (b) Westwood NPC, Werstiuk NH (1986) J Am Chem Soc 108:891;
31. (c) Kingsmill CA, Werstiuk NH, Westwood NPC (1987) J Am Chem Soc 109:2870
32. Sugie M, Takeo H, Matsumara C (1987) J Mol Spectrosc 123:286
33. Magnusson E (1986) Aust J Chem 39:735
34. Allen TL, Scheiner AC, Schaefer HF III (1990) Inorg Chem 29:1930
35. Allen TL, Fink WH (1992) Inorg Chem 31:1703
36. Nyulaszi L (1995) J Phys Chem 99:586
37. Coolidge MB, Borden WT (1990) J Am Chem Soc 112:1704
38. Schade C, Schleyer PvR (1987) J Chem Soc Chem Commun 1399
39. (a) Pauling L (1960) The nature of the chemical bond. Cornell University Press, Ithaca;
40. (b) Wheland GW (1955) Resonance in organic chemistry. Wiley, New York
41. Mo Y, Lin Z (1996) J Chem Phys 105:1046
42. (a) Mo Y, Jiao H, Lin Z, Schleyer PvR (1997) Chem Phys Lett 280:439;
43. (b)Munyaev RM, Quapp W, Subramanian G, Schleyer PvR, Mo Y (1997) J Comput Chem 18:1792
44. Mo Y, Peyerimhoff SD (1998) J Chem Phys 109:1687
45. (a) Mo Y, Wu W, Zhang Q (1994) J Phys Chem 98:10048;
46. (b) Mo Y, Wu W, Zhang Q (1994) J Mol Struct (THEOCHEM) 315:173;
47. (c) Mo Y, Zhang Q (1995) J Chem Soc Faraday Trans 91:241;
48. (d) Mo Y, Zhang Q (1995) J Mol Struct (THEOCHEM) 357:171;
49. (e) Mo Y, Lin Z, Wu W, Zhang Q (1996) J Phys Chem 100:6469;
50. (f) Mo Y, Lin Z, Wu W, Zhang Q (1990) J Phys Chem 100:11569
51. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (1995) Gaussian 94, revision B.3. Gaussian, Pittsburgh, Pa
52. Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, Pople JA (1982) J Chem Phys 77:3654
53. (a) McLean AD, Chandler GS (1980) J Chem Phys 72:5639;
54. (b) Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650;
55. (c) Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PvR (1983) J Comput Chem 4:294
56. Hehre W, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
57. Swalen JD, Ibers JA (1962) J Chem Phys 36:1914
58. (a) Goodman L, Kundu T, Leszczynski J (1995) J Am Chem Soc 117:2082;
59. (b) Goodman L, Pophristic V (1996) Chem Phys Lett 259:287;
60. (c) Guo D, Goodman L (1996) J Phys Chem 100:12540;
61. (d) Pophristic V, Goodman L, Guchhait N (1997) J Phys Chem A 101:4290
62. Badenhoop JK, Weinhold F (1997) J Chem Phys 107:5406
63. Sugie M, Takeo H, Matsumara C (1979) Chem Phys Lett 64:573
64. Boyle LL, Hudson RF, Wallis JD (1995) J Mol Struct (THEOCHEM) 341:141
65. (a) Weston RE (1954) J Am Chem Soc 76:2645;
66. (b) Schwerdtfeger P, Laakkonen LJ, Pyykkö P (1992) J Chem Phys 96:6807
67. (a) Levin CC (1975) J Am Chem Soc 97:5649;
68. (b) Cherry W, Epiotis N (1976) J Am Chem Soc 98:1135
69. Burkert U, Allinger NL (1982) Molecular mechanics. American Chemical Society, Washington, D.C.
70. Reindl B, Clark T, Schleyer PvR (1996) J Comput Chem 17:1406
71. Leroy G, Sana M, Wilante C (1993) Theor Chim Acta 85:155