Density functional computation of 49Ti NMR chemical shifts

Magnetic Resonance in Chemistry

Volumn 42, Issue 9, 2004, Pages 737-744

  Bühl, Michael ^a   Mauschick, Frank T ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

49Ti NMR; Chemical shift computations; Density functional calculations; Electric field gradients; NMR; Rovibrational corrections

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ETHYLENE; QUANTUM CHEMISTRY;

49TI NMR; CHEMICAL SHIFT COMPUTATION; DENSITY FUNCTIONAL COMPUTATIONS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRIC FIELD GRADIENTS; GRADIENT-CORRECTED; NMR CHEMICAL SHIFTS; ROVIBRATIONAL; ROVIBRATIONAL CORRECTION;

CHEMICAL SHIFT;

ETHYLENE; TITANIUM;

ANALYTIC METHOD; ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD; POLYMERIZATION; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 8344285133     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1405     Document Type: Article

References (77)

1. von Philipsborn W. Chem. Soc. Rev. 1999; 28: 95.
2. (a) Bühl M. In Kaupp M, Bühl M, Malkin VG (eds). Calculation of NMR and EPR Parameters. Theory and Applications. Wiley-VCH: Weinheim, 2004; in press;
3. (b) Bühl M, Kaupp M, Malkin VG, Malkina, OL. J. Comput. Chem. 1999; 20: 91;
4. (c) Schreckenbach G, Ziegler T. Theor. Chem. Acc. 1998; 99: 71.
5. (a) Autschbach J. In Kaupp M, Bühl M, Malkin VG (eds). Calculation of NMR and EPR Parameters. Theory and Applications. Wiley-VCH: Weinheim, 2004; in press;
6. (b) Autschbach J, Ziegler T. J. Chem. Phys. 2000; 113: 936;
7. (c) Wolff SK, Ziegler T, van Lenthe E, Baerends EJ. J. Chem. Phys. 1999; 110: 7689.
8. (a) Bühl, M. Chem. Phys. Lett. 1997; 267: 251;
9. (b) Bühl M, Hamprecht FA. J. Comput. Chem. 1998; 119: 113;
10. (c) Bühl M, Gaemers S, Elsevier CJ. Chem. Eur. J. 2000; 6: 3272;
11. (d) Bühl M. Theor. Chem. Acc. 2002; 107: 336.
12. Godbout N, Oldfield E. J. Am. Chem. Soc. 1997; 119: 8065.
13. Bühl M. Chem. Eur. J. 1999; 5: 3514.
14. Berger S, Bock W, Frenking G, Jonas V, Müller V. J. Am. Chem. Soc. 1995; 117: 3820.
15. Bühl M, Hopp G, von Philipsborn W, Beck S, Prosenc M, Rief U, Brintzinger HH. Organometallics 1996; 15: 778.
16. Bühl M. Organometallics 1997; 16: 261.
17. (a) Bühl M, Parrinello M. Chem. Eur. J. 2001; 7: 4487;
18. (b) Bühl M, Mauschick FT. Phys. Chem. Chem. Phys. 2002; 4: 5508.
19. (a) Ruud K, Åstrand PO, Taylor PR. J. Chem. Phys. 2000; 112: 2668;
20. (b) Ruud K, Åstrand PO, Taylor PR. J. Am. Chem. Soc. 2001; 123: 4826;
21. (c) Ruden T, Lutnæes OB, Helgaker T. J. Chem. Phys. 2003; 118: 9572.
22. Bühl M, Imhof P, Repisky M. ChemPhysChem. 2004; 5: 414.
23. Rehder D. In Transition Metal Nuclear Magnetic Resonance, Pregosin PS (ed). Elsevier: Amsterdam, 1991; 1.
24. Pregosin PS (ed). Transition Metal Nuclear Magnetic Resonance. Elsevier: Amsterdam, 1991.
25. (a) Bühl M, Hopp G, von Philipsborn W, Beck S, Prosenc M, Rief U, Brintzinger HH. Organometallics 1996; 15: 778;
26. (b) Bühl M. Magn. Reson. Chem. 1996; 34: 782.
27. Becke AD. Phys. Rev. A 1988; 38: 3098.
28. (a) Perdew JP. Phys. Rev. B 1986; 33: 8822;
29. (b) Perdew JP. Phys. Rev. B 1986; 34: 7406.
30. (a) Wachters AJH. J. Chem. Phys. 1970; 52: 1033;
31. (b) Hay PJ. J. Chem. Phys. 1977; 66: 4377.
32. Bergner A, Dolg M, Küchle W, Stoll H, Preuss H. Mol. Phys. 1993; 80: 1431.
33. Kaupp M, Schleyer PvR, Stoll H, Preuss H. J. Am. Chem. Soc. 1991; 113: 6012.
34. (a) Hehre WJ, Ditchfield R, Pople JA. J. Chem. Phys. 1972; 56: 2257;
35. (b) Hariharan PC, Pople JA. Theor. Chim. Acta 1973; 28: 213.
36. Cheeseman JR, Trucks GW, Keith TA, Frisch MJ. J. Chem. Phys. 1996; 104: 5497.
37. (a) Perdew JP. In Ziesche P, Eischrig H (eds). Electronic Structure of Solids. Akademie Verlag: Berlin, 1991; 11;
38. (b) Perdew JP, Wang Y. Phys. Rev. B 1992; 45: 13244.
39. Becke AD. J. Chem. Phys. 1993; 98: 5648.
40. Lee C, Yang W, Parr RG. Phys. Rev. B 1988; 37: 785.
41. Kutzelnigg W, Fleischer U, Schindler M. In NMR Basic Principles and Progress, Vol. 23. Springer: Berlin, 1990; 165.
42. Hao N, Sayer BG, Dénès G, Bickley DG, Detellier C, McGlinchey MJ. J. Magn. Reson. 1982; 50: 50.
43. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, 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, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, 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, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA. Gaussian 98, Revision A.11. Gaussian: Pittsburgh, PA, 2001.
44. (a) Tkachev VV, Atovmyan L. Zh. Strukt. Khim. 1972; 134: 287;
45. (b) Clearfield A, Warner DK, Saldarriaga-Molina CH, Ropal R, Bernal I. Can. J. Chem. 1975; 53: 1622;
46. (c) Klouras N, Nastopoulos V, Demakopoulos I, Leban I. Z. Anorg. Allg. Chem. 1993; 619: 1927;
47. (d) Jones P, Kienitz C, Thone CZ. Z. Kristallogr. 1994; 209: 85;
48. (e) Ellis J, Chi KM. J. Am. Chem. Soc. 1990; 112: 6022.
49. Morino Y, Uehara U. J. Chem. Phys 1966; 45: 4543.
50. Callomon JH, Hirota E, Iijima K, Kuchitsu K, Lafferty WJ. In Hellwege KH, Hellwege AM (eds). Landoldt-Börnstein New Series Supplement 11/15. Springer: Berlin, 1987.
51. (a) Briant P, Green J, Haaland A, Møllendal A, Rypdal K, Tremmel J. J. Am. Chem. Soc. 1989; 111: 3434;
52. (b) McGrady GS, Downs AJ, McKean DC, Haaland A, Scherer W, Verne HP, Volden HV. Inorg. Chem. 1996; 35: 4713.
53. Koch W, Holthausen MC. A Chemist's Guide to Density Functional Theory. Wiley-VCH: Weinheim, 2000.
54. (a) Malkin VG, Malkina OL, Salahub DR. Chem. Phys. Lett. 1996; 261: 335;
55. (b) Nakatsuji H, Nakajima T, Hada M, Takashima H, Tanaka S. Chem. Phys. Lett. 1995; 247: 418.
56. Nakatsuji H, Hu ZM, Nakajima T. Chem. Phys. Lett. 1997; 275: 429.
57. Abragam A (ed). The Principles of Nuclear Magnetism. Oxford University Press: Oxford, 1961; 314.
58. (a) Hemmingsen L, Ryde U. J. Phys. Chem. 1996; 100: 4803;
59. (b) Kellö V, Sadlej A, Pyykkö P, Sundholm D, Tokman M. Chem. Phys. Lett. 1999; 304: 414;
60. (c) Gee M, Wasylishen RE. ACS Symp. Ser. 1999; 732: 259;
61. (d) Schwerdtfeger P, Pernpointer M, Nazarewicz W. In Kaupp M, Bühl M, Malkin VG (eds), Calculation of NMR and EPR Parameters. Theory and Applications. Wiley-VCH: Weinheim, 2004; in press.
62. (a) Gaemers S, Groenevelt J, Elsevier CJ. Eur. J. Inorg. Chem. 2001; 829;
63. (b) Gaemers S, Elsevier CJ. Chem. Soc. Rev. 1999; 28: 135.
64. Troyanov SI, Mazo GN, Rybakov VB, Budkina KV. Koord. Khim. 1990; 16: 466.
65. Kleinhenz S, Seppelt K. Chem. Eur. J. 1999; 5: 3573.
66. (a) Åstrand PO, Ruud K, Sundholm D, Theor. Chem. Acct. 2000; 103: 365;
67. (b) Åstrand PO, Ruud K, Taylor PR. J. Chem. Phys. 2000; 112: 2655.
68. (a) Bönnemann H, Brijoux W, Brinkmann R, Meurers W, Mynott R, von Philipsborn W, Egolf T. J. Organomet. Chem, 1984; 272: 231;
69. (b) DeShong P, Slough GA, Sidler DR, Rybczynski PJ, von Philipsborn W, Kunz RW, Bursten BE, Clayton TWJ. Organometallics 1989; 8: 1381;
70. (c) Koller M, von Philipsborn W. Organometallics 1992; 11: 467;
71. (d) Fornika R, Görls H, Seeman B, Leitner W. J. Chem. Soc., Chem. Commun. 1995; 1479.
72. (a) Bühl M. Angew. Chem., Int. Ed. 1998; 37: 142;
73. (b) Bühl M. Organometallics 1999; 18: 4894.
74. (a) Bühl M, Mauschick FT. Organometallics 2003; 22: 1422;
75. (b) Bühl M, Schurhammer R, Imhof P. J. Am. Chem. Soc. 2004; 126: 3310.
76. Bühl M, Mauschick FT. J. Organomet. Chem. 2002; 648: 126.
77. Foris A. Magn. Reson. Chem. 2000; 38: 1044.