Erratum: DFT calculations of indirect 29Si-1H spin-spin coupling constants in organoalkoxysilanes (The Journal of Physical Chemistry A (2010) (114) (5279-5286) DOI: 10.1021/jp911327a);DFT calculations of indirect 29Si-1H spin-spin coupling constants in organoalkoxysilanes

Journal of Physical Chemistry A

Volumn 114, Issue 16, 2010, Pages 5279-5286

  Ambati, Jyothirmai ^a   Rankin, Stephen E ^a  

^a UNIVERSITY OF KENTUCKY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COST EFFECTIVENESS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLARIZATION; QUANTUM THEORY;

DEGREE OF HYDROLYSIS; DFT CALCULATION; DISTORTIONLESS ENHANCEMENT BY POLARIZATION TRANSFER; ORGANOALKOXYSILANES; POLARIZATION TRANSFER; QUANTUM MECHANICAL; SPIN-SPIN COUPLING CONSTANTS; STRUCTURAL VARIATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 77951609144     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp200582p     Document Type: Erratum

References (66)

1. Baney, R. H.; Itoh, M.; Sakakibara, A.; Suzuki, T. Chem. Rev. 1995, 95, 1409
2. Loy, D. A.; Shea, K. J. Chem. Rev. 1995, 95, 1431
3. Shea, K. J.; Loy, D. A. Chem. Mater. 2001, 13, 3306
4. Wu, J.; Mather, P. T. Polym. Rev. 2009, 49, 25
5. Zhao, J. Q.; Fu, Y.; Liu, S. M. Polym. Polym. Compos. 2008, 16, 483
6. Brinker, C. J.; Scherer, G. W. Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing; Academic: Boston, MA, 1990.
7. Assink, R. A.; Kay, B. D. Annu. Rev. Mater. Sci. 1991, 21, 491
8. Brus, J.; Kotlik, P. Chem. Listy 1996, 90, 316
9. Dong, H. J.; Lee, M.; Thomas, R. D.; Zhang, Z. P.; Reidy, R. F.; Mueller, D. W. J. Sol-Gel Sci. Technol. 2003, 28, 5
10. Dong, H. J.; Zhang, Z. P.; Lee, M. H.; Mueller, D. W.; Reidy, R. F. J. Sol-Gel Sci. Technol. 2007, 41, 11
11. Malier, L.; Boilot, J. P.; Chaput, F.; Devreux, F. Phys. Rev. A 1992, 46, 959
12. Osterholtz, F. D.; Pohl, E. R. J. Adhes. Sci. Technol. 1992, 6, 127
13. Pouxviel, J. C.; Boilot, J. P.; Beloeil, J. C.; Lallemand, J. Y. J. Non-Cryst. Solids 1987, 89, 345
14. Rankin, S. E.; Macosko, C. W.; McCormick, A. V. J. Polym. Sci., Part A: Polym. Chem. 1997, 35, 1293
15. Rankin, S. E.; Macosko, C. W.; McCormick, A. V. AlChE J. 1998, 44, 1141
16. Rankin, S. E.; McCormick, A. V. Macromolecules 2000, 33, 7743
17. Sanchez, J.; Rankin, S. E.; McCormick, A. V. Ind. Eng. Chem. Res. 1996, 35, 117
18. Zhang, Z. P.; Gorman, B. P.; Dong, H. J.; Orozco-Teran, R. A.; Mueller, D. W.; Reidy, R. F. J. Sol-Gel Sci. Technol. 2003, 28, 159
19. Cypryk, M. Polimery 2007, 52, 730
20. Wrackmeyer, B. Applications of Si-29 NMR Parameters. In Annual Reports on NMR Spectroscopy; Academic Press Inc: San Diego, CA, 2006; Vol. 57; p 1.
21. Doddrell, D. M.; Pegg, D. T.; Bendall, M. R. J. Magn. Reson. 1982, 48, 323
22. Morris, G. A.; Freeman, R. J. Am. Chem. Soc. 1979, 101, 760
23. Alam, T. M.; Assink, R. A.; Prabakar, S.; Loy, D. A. Magn. Reson. Chem. 1996, 34, 603
24. Brunet, F. J. Non-Cryst. Solids 1998, 231, 58
25. Brunet, F.; Lux, P.; Virlet, J. New J. Chem. 1994, 18, 1059
26. Knight, C. T. G.; Kinrade, S. D. Anal. Chem. 1999, 71, 265
27. Lux, P.; Brunet, F.; Virlet, J.; Cabane, B. Magn. Reson. Chem. 1996, 34, 173
28. Helgaker, T. Chem. Rev. 1999, 99, 293
29. Contreras, R. H.; Barone, V.; Facelli, J. C.; Peralta, J. E. Annu. Rep. NMR Spectrosc. 2003, 51, 167
30. Contreras, R. H.; Peralta, J. E.; Giribet, C. G.; Azua, M. C. R. D.; Facelli, J. C. Annu. Rep. NMR Spectrosc. 2000, 41, 55
31. Fukui, H. Nucl. Magn. Reson. 2006, 35, 130
32. Helgaker, T.; Watson, M.; Handy, N. C. J. Chem. Phys. 2000, 113, 9402
33. Deng, W.; Cheeseman, J. R.; Frisch, M. J. J. Chem. Theory Comput. 2006, 2, 1028
34. Helgaker, T.; Jazunski, M.; Ruud, K.; Gorska, A. Theor. Chem. Acc. 1998, 99, 175
35. Jensen, F. J. Chem. Theory Comput. 2006, 2, 1360
36. Watson, M. A.; Salek, P.; Macak, P.; Jaszunski, M.; Helgaker, T. Chem.' - 'Eur. J. 2004, 10, 4627
37. Corminboeuf, C.; Heine, T.; Weber, J. Chem. Phys. Lett. 2002, 357, 1
38. Heine, T.; Goursot, A.; Seifert, G.; Weber, J. J. Phys. Chem. A 2001, 105, 620
39. Casserly, T. B.; Gleason, K. K. J. Phys. Chem. B 2005, 109, 13605
40. Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D. Chem. Commun. 1998, 13, 1387
41. Sefcik, J.; Goddard, W. A. Geochim. Cosmochim. Acta 2001, 65, 4435
42. Okumoto, S.; Fujita, N.; Yamabe, S. J. Phys. Chem. A 1998, 102, 3991
43. Casserly, T. B.; Gleason, K. K. Plasma Process. Polym. 2005, 2, 669
44. Thompson, M. A. ArgusLab 4.0.1; Planaria Software LLC: Seattle, WA, 2009.
45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr., T. V.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; 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, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision D.02; Gaussian Inc.: Wallingford, CT, 2004.
46. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
47. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
48. Franci, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654
49. Cypryk, M. Bull. Pol. Acad. Sci. 1999, 47, 33
50. Xue, X.; Kanzaki, M. Phys. Chem. Miner. 1998, 26, 14
51. Xue, X.; Kanzaki, M. Solid State Nucl. Magn. Reson. 2000, 16, 245
52. Casanovas, J.; Illas, F.; Pacchioni, G. Chem. Phys. Lett. 2000, 326, 523
53. Casanovas, J.; Pacchioni, G.; Illas, F. Mater. Sci. Eng., B 1999, 68, 16
54. 29Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study. In Organo Silicon Chemistry V: From Molecules to Materials; Auner, N.; Miiller, T., Eds.; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2003; p 334.
55. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293
56. Huzinaga, S. Approximate Atomic Functions; Internal Report of the Department of Chemistry; University of Alberta: Alberta Canada, 1971.
57. Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO Method: Ab Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities. In NMR Basic Principles and Progress; Diehl, P. F. E.; Gnther, H.; Kosfeld, R.; Seelig, J., Eds.; Springer-Verlag: Berlin, Germany, 1991; Vol. 23; p 165.
58. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919
59. Osipova, A. L.; Vyboishchikov, S. F.; Dorogova, K. Y.; Kuzmina, L. G.; Howard, J. A. K.; Lemenovskiia, D. A.; Nikonov, G. I. Chem. Commun. 2005, 26, 3349
60. Sykora, J.; Blechta, V.; Sychrovsky, V.; Hetflejs, J.; Sabata, S.; Soukupova, I.; Schraml, J. Magn. Reson. Chem. 2006, 44, 669
61. Vyboishchikov, S. F.; Nikonov, G. I. Chem.' - 'Eur. J. 2006, 12, 8518
62. Cammi, R.; Mennucci, B.; Tomasi, J. J. Phys. Chem. A 2000, 104, 5631
63. Harris, R. K. In Nuclear Magnetic Resonance Spectroscopy A Physiochemical View; Pittman Publising Inc.: London, 1983; p 213.
64. Williams, E. A.; Cargioli, J. D. Annu. Rep. NMR Spectrosc. 1983, 15, 235
65. Del Bene, J. E.; Elguero, J. Chem. Phys. Lett. 2003, 382, 100
66. Minch, M. J. Concepts Magn. Reson. 1994, 6, 41