Periodic trends and easy estimation of relative stabilities in 11-vertex nido-p-block-heteroboranes and -borates

Journal of Molecular Modeling

Volumn 12, Issue 5, 2006, Pages 597-609

  Kiani, Farooq A ^a   Hofmann, Matthias ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

11 Vertex nido heteroboranes and heteroborates; 11 Vertex nido heterocarbaboranes and heterocarbaborates; Density functional theory; Energy penalties; Structural features; Structural increments

Indexed keywords

ANTIMONY; ARSENIC; BORANE DERIVATIVE; BORIC ACID; CARBON; GERMANIUM; SELENIUM; SILICON; SULFUR; TELLURIUM; TIN;

ACCURACY; ARTICLE; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; CONTROLLED STUDY; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ENERGY YIELD; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; REPRODUCIBILITY; STRUCTURE ANALYSIS; THERMODYNAMICS;

BORANES; BORATES; ELEMENTS; IMAGING, THREE-DIMENSIONAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 33746435754     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-005-0037-3     Document Type: Article

References (81)

1. Štibr B (2002) Collec Czech Chem Commun and references therein 67:843-868
2. Haubold W, Keller W, Sawitzki G (1988) Angew Chem Int Ed Engl 27:925-926
3. Shedlow AM, Sneddon LG (1998) Inorg Chem 37:5269-5277
4. Todd LJ, Little JL, Silverstein HT (1969) Inorg Chem 8:1698-1703
5. Little JL, Whitesell MA, Chapman RW, Kester JG, Huffman JC, Todd LJ (1993) Inorg Chem 32:3369-3372
6. Williams RE (1992) Chem Rev and references therein 92:177-207
7. Fox MA, Goeta AE, Hughes AK, Johnson AL (2002) J Chem Soc Dalton Trans 9:2009-2019
8. Fox MA, Greatrex R, Nikrahi A, Brain PT, Picton MJ, Rankin DWH, Robertson HE, Bühl M, Li L, Beaudet RA (1998) Inorg Chem 37:2166-2176
9. Dirk W, Paetzold P, Radacki K (2001) Z Anorg Allg Chem 627:2615-2618
10. Dopke JA, Bridges AN, Schmidt MR, Gaines DF (1996) Inorg Chem 35:7186-7187
11. Wesemann L, Englert U, Seyferth D (1995) Angew Chem 107:2345-2436
12. Wesemann L, Englert U, Seyferth D (1995) Angew Chem Int Ed Engl 34:2236-2238
13. Dopke JA, Powel DR, Hayashi RK, Gaines DF (1998) Inorg Chem 37:4160-4161
14. Loffredo RE, Norman AD (1971) J Am Chem Soc 93:5587-5588
15. Wesemann L, Trinkaus M, Ruck M (1999) Angew Chem Int Ed 38:2375-2377
16. Wesemann L, Ramjoie Y, Trinkaus M, Spaniol TP (1998) Eur J Inorg Chem 9:1263-1268
17. Wesemann L, Ramjoie Y, Trinkaus M, Ganter B (1997) Inorg Chem 36:5192-5197
18. Greenwood NN, Youll B (1975) J Chem Soc Dalton Trans 2:158-162
19. Dupont TJ, Loffredo RE, Haltiwanger RC, Turner CA, Norman AD, (1978) Inorg Chem 17:2062-2067
20. Loffredo RE, Dupont TJ, Haltiwanger RC, Norman AD (1977) J Chem Soc Chem Commun 4:121-122
21. Loffredo RE, Drullinger LF, Slater JA, Turner CA, Norman AD (1976) Inorg Chem 15:478-480
22. Todd LJ, Burke AR, Garber AR, Silverstein HT, Storhoff BN (1970) Inorg Chem 9:2175-2179
23. Bould J, Kennedy JD, Ferguson G, Tony DF, O'Riordan GM, Spalding TR (2003) Dalton Trans 23:4557-4564
24. O'Connell D, Patterson JC, Spalding TR, Ferguson G, Gallagher JF, Li Y, Kennedy JD, Macias R, Thornton-Pett M, Holub J (1996) J Chem Soc Dalton Trans 15:3323-3333
25. Fontaine XLR, Kennedy JD, McGrath M, Spalding TR (1991) Magn Reson Chem 29:711-720
26. Wright WF, Garber AR, Todd LJ (1978) J Magn Reson 30:595-602
27. Little JL, Pao SS (1978) Inorg Chem 17:584-587
28. Little JL, Pao SS, Sugathan KK (1974) Inorg Chem 13:1752-1756
29. Hanusa TP, Roig de Parisi N, Kester JG, Arafat A, Todd LJ (1987) Inorg Chem 26:4100-4102
30. Little JL (1979) Inorg Chem 18:1598-1600
31. Yamamoto T, Todd LJ (1974) J Organomet Chem 67:75-80
32. Colquhoun HM, Greenhough TJ, Wallbridge MGH (1979) J Chem Research 7:248
33. Valnot JY (1978) Synthesis 8:590-592
34. Pretzer WR, Rudolph RW (1976) J Am Chem Soc 98:1441-1447
35. Ferguson G, Gallagher JF, McGrath M, Sheehan JP, Spalding TR, Kennedy JD (1993) J Chem Soc Dalton Trans 1:27-34
36. Ferguson G, Parvez M, MacCurtain JA, Dhubhghaill ON, Spalding TR, Reed D (1987) J Chem Soc Dalton Trans 4:699-704
37. Little JL, Friesen GD, Todd LJ (1977) Inorg Chem 16:869-872
38. Faridoon, Dhubhghaill ON, Spalding TR, Ferguson G, Kaitner B, Fontaine XLR, Kennedy JD (1989) J Chem Soc Dalton Trans 9:1657-1668
39. Ferguson G, Hampden-Smith MJ, Dhubhghaill ON, Spalding TR (1988) Polyhedron 7:187-193
40. Barriola AM, Hanusa TP, Todd LJ (1980) Inorg Chem 19:2801-2802
41. Reed D, Ferguson G, Ruhl BL, Dhubhghaill ON, Spalding TR (1988) Polyhedron 7:17-23
42. Faridoon S, Trevor R, Ferguson G, Kennedy JD, Fontaine XLR (1989) J Chem Soc Chem Commun 14:906-908
43. Faridoon O, Dhubhghaill ON, Spalding TR, Ferguson G, Kaitner B, Fontaine XLR, Kennedy JD (1988) J Chem Soc Dalton Trans 11:2739-2745
44. Thornton-Pett M, Kennedy JD, Spalding F, Spalding TR (1995) Act Cryst C51:840-843
45. Ferguson G, O'Connell D, Spalding TR (1994) Act Cryst C50:1432-1434
46. Ferguson G, Gallagher JF, Sheehan JP, Spalding TR, Kennedy JD, Macias R (1993) J Chem Soc Dalton Trans 20:3147-3148
47. Sheehan JP, Spalding TR, Ferguson G, Gallagher JF, Kaitner B, Kennedy JD (1993) J Chem Soc Dalton Trans 1:35-42
48. Faridoon, McGrath M, Spalding TR, Fontaine XLR, Kennedy JD, Thornton-Pett M (1990) J Chem Soc Dalton Trans 6:1819-1829
49. Ferguson G, Lough AJ, Faridoon, McGrath MN, Spalding TR, Kennedy JD, Fontaine XLR (1990) J Chem Soc Dalton Trans 6:1831-1839
50. Ferguson G, Gallagher JF, Sheehan JP, Spalding TR (1998) J Organomet Chem 550:477-480
51. Ferguson G, Kennedy JD, Fontaine XLR, Faridoon, Spalding TR (1988) J Chem Soc Dalton Trans 10:2555-2564
52. Mceneaney PA, Spalding TR, Ferguson G (1997) J Chem Soc Dalton Trans 2:145-147
53. Ferguson G, Kennedy JD, Fontaine XLR, Faridoon, Spalding TR (1988) J Chem Soc Dalton Trans 10:2555-2564
54. Williams RE (1965) J Am Chem Soc 87:3513-3515
55. Williams RE (1970) Carboranes. In: Brotherton RJ, Steinberg H (eds) Progress in Boron Chemistry, Vol 2, Chapter 2. Pergamon Press, Oxford, England, p 57
56. Hofmann M, Fox MA, Greatrex R, Schleyer PvR, Williams RE (2001) Inorg Chem 40:1790-1801
57. Kiani FA, Hofmann M (2004) Inorg Chem 43:8561-8571 43 8561-8571 004
58. Kiani FA, Hofmann M (2005) Eur J Inorg Chem 12:2545-2553
59. Kiani FA, Hofmann M (2005) Inorg Chem 44:3746-3754
60. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin, RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98. Gaussian Inc, Pittsburgh, PA
61. Huzinaga S, Andzelm J (1984) Gaussian basis sets for molecular calculations. Elsevier, Amsterdam, pp 23-25
62. These values were optimized for the atomic ground state anion, using ROHF with a flexible ECP basis set, by Ted Packwood at NDSU. Diffuse functions for these and other heteroatoms may be found at the website: http://phoenix.liu.edu/~nmatsuna/gamess/refs/basis.refs.html
63. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PvR (1983) J Comput Chem 4:294-301
64. Kang SO, Carroll PJ, Sneddon LG (1989) Inorg Chem 28:961-964
65. Kang SO, Carroll PJ, Sneddon LG (1988) Organometallics 7:772-776
66. Zimmerman GJ, Sneddon LG (1981) J Am Chem Soc 103:1102-1111
67. Thompson DA, Rudolph RW (1976) J Chem Soc Chem Commun 19:770-771
68. Kang SO, Sneddon LG (1988) Inorg Chem 27:3298-3300
69. Friesen GD, Barriola A, Daluga P, Ragatz P, Huffman JC, Todd LJ (1980) Inorg Chem 19:458-462
70. Holub J, Kennedy J D, Jelínek T, Šbr B (1994) Inorg Chem 8:1317-1323
71. Ferguson G, Faridoon, Spalding TR (1988) Acta Cryst C44:1368-1371
72. Ferguson G, Ruhl BL, Ni DO, Spalding TR (1987) Acta Cryst C43:1250-1253
73. Base K, Štibr B (1977) Chem Ind 22:919-920
74. Friesen GD, Barriola A, Todd LJ (1978) Chem Ind 16:631
75. Base K (1983) Collect Czech Chem Commun 48:2593-2603
76. Schultz RV, Huffman JC, Todd LJ (1979) Inorg Chem 18:2883-2886
77. Arafat A, Friesen GD, Todd LJ (1983) Inorg Chem 22:3721-3724
78. Bakardjiev M, Holub J, Štíbr B, Hnyk D, Wrackmeyer B (2005) Inorg Chem DOI 10.1021/ic048232c
79. Štíbr B, Holub J, Bakardjiev M, Hnyk D, Tok OL, Milius W, Wrackmeyer B (2002) Eur J Inorg Chem 9:2320-2326
80. Holub J, Ormsby DL, Kennedy J D, Greatrex R. Štíbr B. (2000) Inorg Chem Commun 3:178-181
81. Plešek J, Štíbr B, Hnyk D, Jelínek T, Heřmánek S, Kennedy JD, Hofmann M, Schleyer PvR (1998) Inorg Chem 37:3902-3909