Computational methods for analysis of an unsaturated carbocycle: Heptafulvene

Theoretical Chemistry Accounts

Volumn 126, Issue 1, 2010, Pages 55-73

  Aumüller, Ingo B ^a   Yli Kauhaluoma, Jari ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

Ab initio calculations; Carbocycles; Density functional calculations; Hydrocarbons; Quantum chemistry

Indexed keywords

EID: 77951499202     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0675-0     Document Type: Article

References (98)

1. Doering WvE, Wiley DW (1960) Tetrahedron 11: 183-198.
2. Schenk WK, Kyburz R, Neuenschwander M (1975) Helv Chim Acta 58: 1099-1119.
3. Coppens TP (1972) Acta Crystallogr B 28: 1800-1806.
4. Pietra F (1973) Chem Rev 73: 293-364.
5. Zahradník R (1965) Angew Chem 77: 1097-1109.
6. Zahradník R (1965) Angew Chem Int Ed Engl 4: 1039-1050.
7. Ste{ogonek}pień BT, Krygowski TM, Cyrański MK (2003) J Phys Org Chem 16: 426-430.
8. Hinchliffe A, Soscún Machado HJ (2000) Int J Mol Sci 1: 39-48.
9. Kleinpeter E, Fettke A (2008) Tetrahedron Lett 49: 2776-2781.
10. Scott AP, Agranat I, Biedermann PU, Riggs NV, Radom L (1997) J Org Chem 62: 2026-2038.
11. Kovačević B, Liebman JF, Maksić ZB (2002) J Chem Soc Perkin Trans 2: 1544-1548.
12. Liebman JF, Skancke A (1997) Mol Phys 91: 471-482.
13. McAllister MA, Tidwell TT (1992) J Am Chem Soc 114: 5362-5368.
14. Feixas F, Matito E, Poater J, Solà M (2008) J Comput Chem 29: 1543-1554.
15. Ste{ogonek}pień BT, Cyrański MK, Krygowski TM (2001) Chem Phys Lett 350: 537-542.
16. Najafian K, Schleyer PvR, Tidwell TT (2003) Org Biomol Chem 1: 3410-3417.
17. Döhnert D, Koutecký J (1980) J Am Chem Soc 102: 1789-1796.
18. Ghigo G, Shahi ARM, Gagliardi L, Solstad LM, Cramer CJ (2007) J Org Chem 72: 2823-2831.
19. Zhou Z, Parr RG (1989) J Am Chem Soc 111: 7371-7379.
20. Baird NC (1971) J Chem Educ 48: 509-513.
21. Nakajima T, Katagiri S (1962) Bull Chem Soc Jpn 35: 910-916.
22. Bauder A, Keller C, Neuenschwander M (1976) J Mol Spectrosc 63: 281-287.
23. Schleyer PvR, Jiao H (1996) Pure Appl Chem 68: 209-211.
24. Soriano Jartin R, Ligabue A, Soncini A, Lazzeretti P (2002) J Phys Chem A 106: 11806-11814.
25. Coppens TP (1973) Acta Crystallogr B 29: 1359-1360.
26. Henselee W, Davis RE (1975) Acta Crystallogr B 31: 1511-1519.
27. Cheng TP, Nyberg SC (1973) Acta Crystallogr B 29: 1358-1359.
28. Born M, Oppenheimer JR (1927) Ann Phys 84: 457-484.
29. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski WJ, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revisions C. 02, D. 02 and E. 01. Gaussian, Inc., Wallingford, CT.
30. Werner H-J, Knowles PJ, Lindh R, Manby FR, Schütz M, Celani P, Korona T, Rauhut G, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Hampel C, Hetzer G, Lloyd AW, McNicholas SJ, Meyer W, Mura ME, Nicklass A, Palmieri P, Pitzer R, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T (2006) MOLPRO, version 2006. 1, a package of ab initio programs.
31. Møller C, Plesset MS (1934) Phys Rev 46: 618-622.
32. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1978) Int J Quant Chem XIV: 545-560.
33. Scuseria GE, Schaefer HF III (1989) J Chem Phys 90: 3700-3703.
34. Becke AD (1988) Phys Rev A 38: 3098-3100.
35. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785-789.
36. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58: 1200-1211.
37. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98: 11623-11627.
38. Becke AD (1996) J Chem Phys 104: 1040-1046.
39. Zhao Y, Schultz NE, Truhlar DG (2005) J Chem Phys 123: 161103.
40. Zhao Y, Schultz NE, Truhlar DG (2006) J Chem Theory Comput 2: 364-382.
41. Sancho García JC, Pérez-Jiménez AJ (2002) J Phys B: Mol Opt Phys 35: 1509-1523.
42. Boese AD, Martin JML (2004) J Chem Phys 121: 3405-3416.
43. Riley KE, Op't Holt BT, Merz KM (2007) J Chem Theory Comput 3: 407-433.
44. Zhao Y, Pu J, Lynch BJ, Truhlar DG (2004) Phys Chem Chem Phys 6: 673-676.
45. Reimers JR, Cai Z-L, Bilić A, Hush NS (2003) Ann NY Acad Sci 1006: 235-251.
46. Karpfen A, Choi CH, Kertez M (1997) J Phys Chem A 101: 7426-7433.
47. Zhao Y, Truhlar DG (2006) J Phys Chem A 110: 10478-10486.
48. Hehre WJ, Stewart RF, Pople JA (1969) J Chem Phys 51: 2657-2664.
49. Gordon MS, Binkley JS, Pople JA, Pietro WJ, Hehre WJ (1982) J Am Chem Soc 104: 2797-2803.
50. Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54: 724-728.
51. McLean AD, Chandler GS (1980) J Chem Phys 72: 5639-5648.
52. Grev RS, Schaefer HF III (1989) J Chem Phys 91: 7305-7306.
53. Dunning TH Jr, Peterson KA, Woon DE (1998) Encyclopedia of computational chemistry. Wiley, New York.
54. Dunning TH Jr (1989) J Chem Phys 90: 1007-1023.
55. Investigations, currently in progress in our group.
56. Scott AP, Radom L (1996) J Phys Chem 100: 16502-16513.
57. Coppens P (1973) Acta Crystallogr B 29: 1359-1360.
58. Werner H-J (1996) Mol Phys 89: 645-661.
59. Celani P, Werner H-J (2000) J Chem Phys 112: 5546-5557.
60. Anderson K, Malmqvist P-A, Roos BO, Sadlej AJ, Wolinski KJ (1990) J Phys Chem 94: 5483-5488.
61. Anderson K, Malmqvist P-A, Roos BO (1992) J Chem Phys 96: 1218-1226.
62. Petersson GA, Al-Laham MA (1991) J Chem Phys 94: 6081-6090.
63. Petersson GA, Bennett A, Tensfeldt TG, Al-Laham MA, Shirley WA, Mantzaris J (1988) J Chem Phys 89: 2193-2218.
64. Dunning TH Jr, Hay PJ (1976) In: Schaefer HF III (ed) Modern theoretical chemistry, vol 3. Plenum, New York, pp 1-28.
65. Schaefer A, Horn H, Ahlrichs R (1992) J Chem Phys 97: 2571-2577.
66. Schaefer A, Huber C, Ahlrichs R (1994) J Chem Phys 100: 5829-5835.
67. Brueckner KA (1954) Phys Rev 96: 508-516.
68. Handy NC, Pople JA, Head-Gordon M, Raghavachari K, Trucks GW (1989) Chem Phys Lett 164: 185-192.
69. Dykstra CE (1977) Chem Phys Lett 45: 466-469.
70. Sherrill CD, Krylov AI, Byrd EFC, Head-Gordon M (1998) J Chem Phys 109: 4171-4181.
71. Braïa B, Lauvergnat D, Hiberty PC (2001) J Chem Phys 115: 90-102.
72. Geron C, Dive G, Dehareng D (2006) J Mol Struct Theochem 760: 75-85.
73. Lepetit MB, Malrieu JP, Pelissier M (1989) Phys Rev A 39: 981-991.
74. Dehareng D, Dive G (2000) J Comput Chem 21: 483-504.
75. Löwdin PO (1963) Rev Mod Phys 35: 496-501.
76. Löwdin PO (1969) Adv Chem Phys 14: 283-340.
77. Dehareng D, Dive G, Moradpour A (2000) Int J Quantum Chem 76: 552-573.
78. Li X, Paldus J (2008) Int J Quantum Chem 108: 2117-2127.
79. Eisfeld W, Morokuma K (2000) J Chem Phys 113: 5587-5597.
80. Hoffmeyer RE, Chan W-T, Goddard JD, Oakley RT (1988) Can J Chem 66: 2279-2284.
81. Crawford TD, Kraka E, Stanton JF, Cremer D (2001) J Chem Phys 114: 10638-10650.
82. Colvin ME, Janssen CL, Seidl ET, Nielsen IMB, Melius CF (1998) Chem Phys Lett 287: 537-541.
83. Geskin VM, Bredas JL (2003) Int J Quantum Chem 91: 303-310.
84. Krylov AI (2000) J Chem Phys 113: 6052-6062.
85. Prall M, Wittkopp A, Schreiner PR (2001) J Phys Chem A 105: 9265-9274.
86. Sherrill CD, Lee MS, Head-Gordon M (1999) Chem Phys Lett 302: 425-430.
87. Lee TJ, Taylor PR (1989) Int J Quantum Chem Symp S23: 199-207.
88. Crawford DT, Stanton JF, Allen WD, Schaefer HF III (1997) J Chem Phys 107: 10626-10632.
89. Lee TJ (1995) J Phys Chem 99: 1943-1948.
90. Janssen CL, Nieslen IMB (1998) Chem Phys Lett 290: 423-430.
91. Lee TJ (2003) Chem Phys Lett 372: 362-367.
92. Moncrieff D, Wilson S (2005) Int J Quantum Chem 101: 363-371.
93. Förner W (2004) Int J Quantum Chem 99: 533-555.
94. Goodman L, Ozkabak AG, Thakur SN (1991) J Phys Chem 95: 9044-9058.
95. Moran D, Simmonett AC, Leach FE III, Allen WD, Schleyer PvR, Schaefer HF III (2006) J Am Chem Soc 128: 9342-9343.
96. Ahern AM, Garrell RL, Jordan KD (1988) J Phys Chem 92: 6228-6232.
97. Torii H, Ishikawa A, Takashima R, Tasumi M (2000) J Mol Struct Theochem 500: 311-321.
98. Auer AA, Helgaker T, Klopper W (2002) J Comput Chem 23: 420-425.