Theoretical 49Ti NMR chemical shifts

Journal of Molecular Modeling

Volumn 12, Issue 5, 2006, Pages 723-729

  Koch, Rainer ^a   Bruhn, Torsten ^a  

^a UNIVERSITY OF OLDENBURG   (Germany)

Author keywords

49Ti NMR; Density functional calculations; NMR chemical shifts

Indexed keywords

TITANIUM 49; TITANIUM DERIVATIVE; UNCLASSIFIED DRUG; SOLVENT; TITANIUM;

ARTICLE; CALCULATION; COMPLEX FORMATION; CONTROLLED STUDY; DATA ANALYSIS; DENSITY FUNCTIONAL THEORY; EXPERIMENTAL STUDY; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; THEORETICAL STUDY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLVENTS; TITANIUM;

EID: 33746403728     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-005-0081-z     Document Type: Article

References (53)

1. Claridge TDW (1999) High-resolution NMR techniques in organic chemistry. In: Baldwin JE, Williams M (eds) Tetrahedron organic chemistry series, vol 19. Pergamon, Amsterdam
2. Benn R, Rufinska A (1986) Angew Chem 98:851-871
3. von Philipsborn W (1999) Chem Soc Rev 28:95-105
4. Bühl M (2004) In: Kaupp M, Bühl M, Malkin VG (eds) Calculation of NMR and EPR parameters. Theory and applications. Wiley, Weinheim
5. Bühl M, Kaupp M, Malkin VG, Malkina OL (1999) J Comput Chem 20:91-105
6. Schreckenbach G, Ziegler T (1998) Theor Chem Acc 99:71-82
7. Autschbach J (2004) In: Kaupp M, Bühl M, Malkin VG (eds) Calculation of NMR and EPR parameters. Theory and applications. Wiley, Weinheim
8. Autschbach J, Ziegler T (2000) J Chem Phys 113:936-947
9. Wolff SK, Ziegler T, van Lenthe E, Baerends EJ (1999) J Chem Phys 110:7689-7698
10. Bühl M (1997) Chem Phys Lett 267:251-257
11. Bühl M, Hamprecht FA (1998) J Comput Chem 119:113-122
12. Bühl M, Gaemers S, Elsevier CJ (2000) Chem Eur J 6:3272-3280
13. Bühl M (2002) Theor Chem Acc 107:336-342
14. Godbout N, Oldfield E (1997) J Am Chem Soc 119:8065-8069
15. Bühl M (1999) Chem Eur J 5:3514-3522
16. Berger S, Bock W, Frenking G, Jonas V, Müller V (1995) J Am Chem Soc 117:3820-3829
17. Bühl M (1997) Organometallics 16:261-267
18. Bühl M, Mauschick FT (2004) Magn Res Chem 42:737-744
19. 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 JW, 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, revision C02. Gaussian Inc, Wallingford, Connecticut
20. Becke AD (1988) Phys Rev A 38:3098-3100
21. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785-789
22. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257-2261
23. Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213-222
24. Møler C, Plesset MS (1934) Phys Rev 46:618-622
25. Head-Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153:503-509
26. Ditchfield R (1974) Mol Phys 27:789-807
27. Wolinski K, Hinton JF, Pulay P (1990) J Am Chem Soc 112:8251-8260
28. Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ (2000) J Phys Chem A 104:1039-1046
29. For a text book see: Jensen F (1999) Introduction to computational chemistry. Wiley, Chichester
30. Fleischer U (1992) Ph D Thesis. Bochum
31. Cancàs MT, Mennucci B, Tomasi J (1997) J Chem Phys 107:3032-3041
32. Mennucci B, Tomasi J (1997) J Chem Phys 106:5151-5158
33. Cossi M, Barone V, Mennucci B, Tomasi J (1998) Chem Phys Lett 286:253-260
34. Koch R, Wiedel B, Wentrup C (1997) J Chem Soc, Perkin II 1851-1859
35. Koch R, Bruhn T, Veedu RN, Wentrup C (2004) J Mol Struct (THEOCHEM) 686:31-36
36. van Eikema Hommes NJR, Clark T (2005) J Mol Mod 11:175-185
37. Beckhaus R, Lüzen A, Haase D, Saak W, Stroot J, Becke S, Heinrichs J (2001) Angew Chem 113:2112-2115 and unpublished results
38. Hafner A, Okuda J (1993) Organometallics 12:949-950
39. Gassmann PG, Campbell WH, Macomber DW (1984) Organometallics 3:385-387
40. Morino Y, Uehara U (1966) J Chem Phys 45:4543-4550
41. Briant P, Green J, Haaland A, Mollendal A, Rypdal K, Tremmel J (1989) J Am Chem Soc 111:3434-3436
42. McGrady GS, Downs AJ, McKean DC, Haaland A, Schere W, Verne HP, Volden MV (1996) Inorg Chem 35:4713-4718
43. Engelhardt LM, Papasergio RI, Raston CL, White AH (1984) Organometallics 3:18-20
44. Tkachev VV, Atovmyan L (1972) Zh Strukt Khim 134:287-290
45. Clearfield A, Warner DK, Saldarriaga-Molina CH, Ropal R, Bernal I (1975) Can J Chem 53:1622-1629
46. Callomon JH, Hirota E, Iijima K, Kuchitsu K, Lafferty WJ (1987) In: Hellwege KH, Hellwege AM (eds) Landolt-Börnstein new series supplement II/15. Springer, Berlin
47. Klouras N, Nastopoulos V, Demakopoulos I, Leban I (1993) Z Anorg Allg Chem 619:1927-1930
48. Jones P, Kienitz C, Thone CZ (1994) Z Kristallogr 209:85-86
49. Pevec A (2003) Acta Chim Slov 50:199-206
50. Ellis J, Chi KM (1990) J Am Chem Soc 112:6022-6025
51. Hao N, Sayer BG, Denes G, Bickley DG, Detellier C, McGlinchey MJ (1982) J Magn Reson 50:50-63
52. Pregosin PS (ed) Transition metal nuclear magnetic resonance. Elsevier, Amsterdam
53. Berger S, Bock W, Marth CF, Raguse B, Reetz MT (1990) Magn Res Chem 28:559-560