Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules

Journal of Physical Chemistry B

Volumn 115, Issue 15, 2011, Pages 4350-4358

  Rinkevicius, Zilvinas ^a,b   Murugan, N Arul ^a   Kongsted, Jacob ^c   Aidas, Kestutis ^a   Steindal, Arnfinn Hykkerud ^d   Ågren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b Linköping University   (Sweden)

^c UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^d UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; MOLECULES; SOLVENTS; TENSORS;

AQUEOUS ENVIRONMENT; DENSITY FUNCTIONALS; ELECTRONIC G-TENSORS; ELECTROSTATIC POTENTIALS; EXCHANGE-CORRELATION FUNCTIONALS; G TENSORS; HYBRID DENSITY FUNCTIONAL; LOCAL DYNAMICS; MODEL APPROACH; MODEL COMPOUND; MULTIPOLE EXPANSIONS; NITROXIDE MOLECULES; NITROXIDES; PARAMETRIZATIONS; POLARIZABILITIES; POLARIZABLE CONTINUUM MODEL; QUANTUM REGION; SOLVATED MOLECULES; SOLVENT MODEL; SOLVENT MOLECULES; SOLVENT SHIFT; SPIN LABEL; WATER MOLECULE;

DENSITY FUNCTIONAL THEORY;

EID: 79954549765     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1108653     Document Type: Article

References (63)

1. Neese, F. Curr. Opin. Chem. Biol. 2003, 7, 125-135
2. Improta, R.; Barone, V. Chem. Rev. 2004, 104, 1231-1253
3. Barone, V.; Cimino, P.; Pedone, A. Magn. Reson. Chem. 2010, 48, S11-S22
4. Fernández, B.; Christiansen, O.; Bludsky, O.; Jørgensen, P.; Mikkelsen, K. V. J. Chem. Phys. 1996, 104, 629-635
5. Brancato, G.; Rega, N.; Barone, V. J. Am. Chem. Soc. 2007, 129, 15380-15390
6. Ciofini, I.; Reviakine, R.; Arbuznikov, A.; Kaupp, M. Theor. Chem. Acc. 2004, 111, 132-140
7. Asher, J. R.; Kaupp, M. Theor. Chem. Acc. 2008, 119, 477-487
8. Engström, M.; Vaara, J.; Schimmelpfennig, B.; Ågren, H. J. Phys. Chem. B 2002, 106, 12354-12360
9. Svistunenko, D. A.; Jones, G. A. Phys. Chem. Chem. Phys. 2009, 11, 6600-6613
10. Bernini, C.; Sinicropi, A.; Basosi, R.; Pogni, R. Appl. Magn. Reson. 2010, 37, 279-288
11. Pauwels, E.; Van Speybroeck, V.; Waroquier, M. Spectrochim. Acta A 2006, 63, 795-801
12. Pauwels, E.; Verstraelen, T.; De Cooman, H.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. B 2008, 112, 7618-7630
13. Neugebauer, J.; Louwerse, M. J.; Belanzoni, P.; Wesolowski, T. A.; Baerends, E. J. J. Chem. Phys. 2005, 123, 114101
14. Moon, S.; Patchkovskii, S.; Salahub, D. R. J. Mol. Struct. Theochem 2003, 632, 287-295
15. Sinnecker, S.; Neese, F. J. Comput. Chem. 2006, 27, 1463-1475
16. Houriez, C.; Ferré, N.; Masella, M.; Siri, D. J. Chem. Phys. 2008, 128, 244504
17. Vancoillie, S.; Pierloot, K. J. Phys. Chem. A 2008, 112, 4011-4019
18. Pauwels, E.; Declerck, R.; Verstraelen, T.; De Sterck, B.; Kay, C. W. M.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. B 2010, 114, 16655-16665
19. Houriez, C.; Ferré, N.; Siri, D.; Masella, M. J. Phys. Chem. B 2009, 113, 15047-15056
20. Houriez, C.; Ferré, N.; Masella, M.; Siri, D. J. Mol. Struct. Theochem 2009, 898, 49-55
21. Aidas, K.; Møgelhøj, A.; Kjær, H.; Nielsen, C. B.; Mikkelsen, K. V.; Ruud, K.; Christiansen, O.; Kongsted, J. J. Phys. Chem. A 2007, 111, 4199-4210
22. Aidas, K.; Møgelhøj, A.; Nilsson, E. J. K.; Johnson, M. S.; Mikkelsen, K. V.; Christiansen, O.; Söderhjelm, P.; Kongsted, J. J. Chem. Phys. 2008, 128, 194503
23. Adamovic, I.; Freitag, M. A.; Gordon, M. S. J. Chem. Phys. 2003, 118, 6725-6732
24. Nielsen, C. B.; Christiansen, O.; Mikkelsen, K. V.; Kongsted, J. J. Chem. Phys. 2007, 126, 154112
25. Olsen, J. M.; Aidas, K.; Kongsted, J. J. Chem. Theory Comput. 2010, 6, 3721-3734
26. Yoo, S.; Zahariev, F.; Sok, S.; Gordon, M. S. J. Chem. Phys. 2008, 129, 144112
27. Jensen, L.; van Duijnen, P. T.; Snijders, J. G. J. Chem. Phys. 2003, 119, 12998-13006
28. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
29. Ahlström, P.; Wallqvist, A.; Engström, S.; Jönsson, B. Mol. Phys. 1989, 68, 563-581
30. Worthington, S. E.; Roitberg, A. E.; Krauss, M. J. Phys. Chem. B 2001, 105, 7087-7095
31. Ramalho, T. C.; da Cunha, E. F. F.; de Alencastro, R. B. J. Phys.: Condens. Matter 2004, 16, 6159-6170
32. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
33. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
34. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006
35. Nosé, S. J. Chem. Phys. 1984, 81, 511-519
36. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
37. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157-1174
38. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373
39. Frisch, M. J.; Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
40. Hutter, J.; Computer code CPMD, version 3.11, copyright IBM Corp. and MPI-FKF, Stuttgart, Germany, 1990-2002.
41. Case, D. A.; AMBER 8, University of California, San Francisco, CA, 2004.
42. Kongsted, J.; Osted, A.; Mikkelsen, K. V.; Åstrand, P.-O.; Christiansen, O. J. Chem. Phys. 2004, 121, 8435-8445
43. Rinkevicius, Z.; Telyatnyk, L.; Vahtras, O.; Ruud, K. J. Chem. Phys. 2004, 121, 5051-5060
44. Sinnecker, S.; Rajendran, A.; Klamt, A.; Diedenhofen, M.; Neese, F. J. Phys. Chem. A 2006, 110, 2235-2245
45. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
46. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
47. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
48. Malkina, O. L.; Vaara, J.; Schimmelpfennig, B.; Munzarová, M.; Malkin, V. G.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 9206-9218
49. Neese, F. J. Chem. Phys. 2001, 115, 11080-11096
50. Rinkevicius, Z.; Telyatnyk, L.; Sałek, P.; Vahtras, O.; Ågren, H. J. Chem. Phys. 2003, 119, 10489-10496
51. Ruden, T. A.; Lutnæs, O. B.; Helgaker, T.; Ruud, K. J. Chem. Phys. 2003, 118, 9572-9581
52. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293-1302
53. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR Basic Principles and Progress; Springer Verlag: Berlin, Germany, 1990; Vol 23, pp 165 - 262.
54. Van Wüllen, C. Ph.D. Thesis, Ruhr-Universität: Bochum, Germany, 1992.
55. Hess, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. Chem. Phys. Lett. 1996, 251, 365-371
56. DALTON, a molecular electronic structure program, release 2.0, 2005; see www.daltonprogram.org.
57. Pavone, M.; Cimino, P.; De Angelis, F.; Barone, V. J. Am. Chem. Soc. 2006, 128, 4338-4347
58. Kawamura, T.; Matsunami, S.; Yonezawa, T. Bull. Chem. Soc. Jpn. 1967, 40, 1111-1115
59. Stone, A. J. Mol. Phys. 1963, 6, 509-515
60. Stone, A. J. Mol. Phys. 1964, 7, 311-316
61. Pavone, M.; Cimino, P.; Crescenzi, O.; Sillanpää, A.; Barone, V. J. Phys. Chem. B 2007, 111, 8928-8939
62. Stendardo, E.; Pedone, A.; Cimino, P.; Cristina Menziani, M.; Crescenzi, O.; Barone, V. Phys. Chem. Chem. Phys. 2010, 12, 11697-11709
63. Gagliardi, L.; Lindh, R.; Karlström, G. J. Chem. Phys. 2004, 121, 4494-4500