Linking 31P magnetic shielding tensors to crystal structures: Experimental and theoretical studies on metal(II) aminotris(methylenephosphonates)

Inorganic Chemistry

Volumn 51, Issue 21, 2012, Pages 11466-11477

  Weber, Johannes ^a   Grossmann, Gisbert ^b   Demadis, Konstantinos D ^c   Daskalakis, Nikos ^c   Brendler, Erica ^d   Mangstl, Martin ^a   Schmedt Auf Der Günne, Jörn ^a  

^a UNIVERSITY OF MUNICH   (Germany)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^c UNIVERSITY OF CRETE   (Greece)

^d TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84868359390     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic301192y     Document Type: Article

References (128)

1. Vioux, A.; Le Bideau, J.; Mutin, P. H.; Leclercq, D. Top. Curr. Chem. 2004, 232, 145-174
2. Maeda, K. Microporous Mesoporous Mater. 2004, 73, 47-55
3. Miller, S. R.; Pearce, G. M.; Wright, P. A.; Bonino, F.; Chavan, S.; Bordiga, S.; Margiolaki, I.; Guillou, N.; Férey, G.; Bourrelly, S.; Llewellyn, P. L. J. Am. Chem. Soc. 2008, 130, 15967-15981
4. Liang, J.; Shimizu, G. K. H. Inorg. Chem. 2007, 46, 10449-10451
5. Surblé, S.; Millange, F.; Serre, C.; Düren, T.; Latroche, M.; Bourrelly, S.; Llewellyn, P. L.; Férey, G. J. Am. Chem. Soc. 2006, 128, 14889-14896
6. Horike, S.; Shimomura, S.; Kitagawa, S.. Nat. Chem. 2009, 1, 695-704
7. Plabst, M.; McCusker, L. B.; Bein, T. J. Am. Chem. Soc. 2009, 131, 18112-18118
8. Clearfield, A. Solvent Extr. Ion Exch. 2000, 18, 655-678
9. Bortun, A. I.; Bortun, L. N.; Clearfield, A.; Khainakov, S. A.; García, J. Solvent Extr. Ion Exch. 1998, 16, 651-667
10. Dalrymple, S. A.; Shimizu, G. K. H. Chem.-Eur. J. 2002, 8, 3010-3015
11. Sava, D. F.; Kravtsov, V. C.; Nouar, F.; Wojtas, L.; Eubank, J. F.; Eddaoudi, M. J. Am. Chem. Soc. 2008, 130, 3768-3770
12. Nouar, F.; Eckert, J.; Eubank, J. F.; Forster, P.; Eddaoudi, M. J. Am. Chem. Soc. 2009, 131, 2864-2870
13. Zieba, A.; Sethuraman, G.; Perez, F.; Nancollas, G. H.; Cameron, D. Langmuir 1996, 12, 2853-2858
14. Amjad, Z. Langmuir 1991, 7, 600-603
15. Black, S. N.; Bromley, L. A.; Cottier, D.; Davey, R. J.; Dobbs, B.; Rout, J. E. J. Chem. Soc., Faraday Trans. 1991, 87, 3409-3414
16. Pompe, E.; Lehman, H.-A. Z. Anorg. Allg. Chem. 1983, 505, 201-208
17. Sweeney, F. M.; Cooper, S. D. Society of Petroleum Engineers International Symposium on Oilfield Chemistry, New Orleans, LA, March 2-5, 1993; paper SPE 25159.
18. Oddo, J. E.; Tomson, M. B. National Association of Corrosion Engineers, Houston, TX, 1992; Corrosion/92, Paper 34.
19. Xiao, J.; Kan, A. T.; Tomson, M. B. Prepr. Symp.-Am. Chem. Soc., Div. Fuel Chem. 1998, 43, 246
20. Oddo, J. E.; Tomson, M. B. SPE Production & Facilities, Feb 1994; p 47.
21. Kesanli, B.; Lin, W. Coord. Chem. Rev. 2003, 246, 305-326
22. Hu, A.; Ngo, H. L.; Lin, W. J. Am. Chem. Soc. 2003, 125, 11490-11491
23. Forster, P. M.; Cheetham, A. K. Top. Catal. 2003, 24, 79-86
24. Golomb, G.; Schlossman, A.; Saadeh, H.; Levi, M.; van Gelder, J. M.; Breuer, E. Pharm. Res. 1992, 9, 143-148
25. Golomb, G.; Schlossman, A.; Eitan, Y.; Saadeh, H.; van Gelder, J. M.; Breuer, E. J. Pharm. Sci. 1992, 81, 1004-1007
26. Sparidans, R. W.; Twiss, I. M.; Talbot, S. Pharm. World Sci. 1998, 20, 206-213
27. Fleisch, H. Drugs 1991, 42, 919-944
28. Hilderbrand, R. L., Ed. The Role of Phosphonates in Living Systems; CRC Press: Boca Raton, FL, 1983.
29. Fleisch, H. Bone 1987, 8, S23-S28
30. Rubin, R. P.; Weiss, G. B.; Putney, J. W., Jr. Calcium in Biological Systems; Plenum Press: New York, 1985.
31. Fleisch, H. Bisphosphonates in Bone Disease. From the Laboratory to the Patient, 2nd ed.; The Parthenon Publishing Group: New York, 1995.
32. Ternan, N. G.; McGrath, J. W.; McMullan, G; Quinn, J. P. World J. Microbiol. Biotechnol. 1998, 14, 635-647
33. Myong, N. U.S. Patent 4,268,507, 1981.
34. Gosselin, G.; Imbach, J.-L. FR Patent 2691463, 1993.
35. Hadden, J. W.; Giner-Sorolla, A. U.S. Patent 5,614,504, 1997.
36. Chintalapati, M.; Truax, R.; Stout, R.; Portier, R.; Losso, J. N. J. Agric. Food Chem. 2009, 57, 5201-5210
37. Dill, G. M.; Sammons, R. D.; Feng, P. C. C.; Kohn, F.; Kretzmer, K.; Mehrsheikh, A.; Bleeke, M.; Honegger, J. L.; Farmer, D.; Wright, D.; Haupfear, E. A. In Glyphosate Resistance in Crops and Weeds: History, Development, and Management; Nandula, V. K., Ed.; John Wiley & Sons: New York, 2010; pp 1-33.
38. Mukhamedova, Kh. S.; Glushenkova, A. I. Chem. Nat. Compd. 2000, 36, 329-341
39. Tan, S. A.; Tan, L. G. Clin. Physiol. Biochem. 1989, 7, 303-309
40. Harris, R. K.; Merwin, L. H.; Hägele, G. Magn. Reson. Chem. 1989, 27, 470-475
41. Massiot, D.; Drummel, S.; Janvier, P.; Bujoli-Doeuff, M.; Bujoli, B. Chem. Mater. 1997, 9, 6-7
42. Grossmann, G.; Grossmann, A.; Ohms, G.; Breuer, E.; Chen, R.; Golomb, G.; Cohen, H.; Hägele, G.; Classen, R. Magn. Reson. Chem. 2000, 38, 11-16
43. Bishop, M.; Bott, S. G.; Barron, A. R. Chem. Mater. 2003, 15, 3074-3088
44. Grossmann, G.; Burkov, K. A.; Hägele, G.; Myund, L. A.; Verwey, C.; Hermens, S.; Arat-ool, S. M. Inorg. Chim. Acta 2004, 357, 797-808
45. Bakhmutova-Albert, E. V.; Bestaoui, N.; Bakhmutov, V. I.; Clearfield, A.; Rodriguez, A. V.; Llavona, R. Inorg. Chem. 2004, 43, 1264-1272
46. Jankowski, S.; Huben, K.; Paneth, P.; Ciesielski, W.; Quin, L. D.; Vokal, B.; Dolenec, T. Pol. J. Chem. 2005, 79, 573-581
47. Demadis, K. D.; Stavgianoudaki, N.; Grossmann, G.; Gruner, M.; Schwartz, J. L. Inorg. Chem. 2009, 48, 4154-4164
48. Gehman, J. D.; Luc, F.; Hall, K.; Lee, T.-H.; Boland, M. P.; Pukala, T. L.; Bowie, J. H.; Aguilar, M.-I.; Separovic, F. Biochemistry 2008, 47, 8557-8565
49. Klose, G.; Trahms, L.; Möps, A. Chem. Phys. Lett. 1985, 122, 545-549
50. Jarrel, H. C.; Byrd, R. A.; Deslauriers, R.; Ekiel, I.; Smith, I. C. P. Biochim. Biophys. Acta 1981, 648, 80-86
51. Van Calsteren, M.-R.; Birnbaum, G. I.; Smith, C. P. J. Chem. Phys. 1987, 86, 5405-5410
52. Zhang, Y.; Oldfield, E. J. Phys. Chem. B 2004, 108, 19533-19540
53. Rohonczy, J.; Ermark, F.; Haeberlen, U.; Klose, G.; Schulz, M. Chem. Phys. Lett. 1991, 180, 23-27
54. Grossmann, G.; Krüger, K.; Ohms, G.; Fischer, A.; Jones, P. G.; Goerlich, J.; Schmutzler, R. Inorg. Chem. 1997, 36, 770-775
55. Hahn, J.; Drexler, U.; Oimann, S.; Grossmann, G.; Ohms, G.; Krüger, K. Phosphorus, Sulfur, Silicon 1996, 116, 133-152
56. Kohler, S. J.; Klein, M. P. J. Am. Chem. Soc. 1977, 99, 8290-8293
57. Tutunjian, P.; Tropp, J.; Waugh, J. J. Am. Chem. Soc. 1983, 105, 4848-4849
58. Griffin, R. G.; Powers, L.; Pershan, P. S. Biochemistry 1978, 17, 2718-2722
59. Herzfeld, J.; Griffin, R. G.; Haberkorn, R. A. Biochemistry 1978, 17, 2711-2718
60. Kohler, S. J.; Klein, M. P. Biochemistry 1976, 15, 967-973
61. Kohler, S. J.; Klein, M. P. Biochemistry 1977, 16, 519-526
62. Murray, D. K.; Harrison, J. C.; Wallace, W. E. J. Colloid Interface Sci. 2005, 288, 166-170
63. Lauterbur, P. C. Phys. Rev. Lett. 1958, 1, 343-344
64. Weller, T.; Franck, U.; Klose, G.; Lochmann, R. Z. Chem. 1982, 22, 62
65. Weller, T.; Franck, U.; Klose, G.; Lochmann, R. Stud. Biophys. 1983, 93, 275
66. Weber, J.; Schmedt auf der Günne, J. Phys. Chem. Chem. Phys. 2010, 12, 583-603
67. Demadis, K. D.; Mavredaki, E. Environ. Chem. Lett. 2005, 3, 127-131
68. El-Shall, H.; Rashad, M. M.; Abdel-Aal, E. A. Cryst. Res. Technol. 2002, 37, 1264-1273
69. Pradip, R. B.; Rao, T. K.; Krishnamurthy, S.; Vetrivel, R.; Mielczarski, J.; Cases, J. M. Langmuir 2002, 18, 932-940
70. Demadis, K. D.; Yang, B.; Young, P. R.; Kouznetsov, D. L.; Kelley, D. G. In Advances in Crystal Growth Inhibition Technologies; Amjad, Z., Ed.; Plenum Publishing Corp.: New York: 2000; Chapter 16, p 215.
71. Moedritzer, K.; Irani, R. R. J. Org. Chem. 1966, 31, 1603-1607
72. Mund, L. A.; Arat-ool, Sh. M.; Busko, E. A.; Burkov, K. A. Zh. Prikl. Khim. 1995, 68, 736-740
73. Daly, J. J.; Wheatley, P. J. J. Chem. Soc. A 1967, 212-221
74. Demadis, K. D.; Katarachia, S. D.; Koutmos, M. Inorg. Chem. Commun. 2005, 8, 254-258
75. Demadis, K. D.; Katarachia, S. D.; Raptis, R. G.; Zhao, H.; Baran, P. Cryst. Growth Des. 2006, 6, 836-838
76. Demadis, K. D.; Katarachia, S. D. Phosphorus, Sulfur, Silicon 2004, 179, 627-648
77. Martinez-Tapia, H. S.; Cabeza, A.; Bruque, S.; Pertierra, P.; Garcia-Granda, S.; Aranda, M. A. G. J. Solid State Chem. 2000, 151, 122-129
78. Data Collection: SMART-NT Software Reference Manual, version 5.0; Bruker AXS, Inc.: Madison, WI, 1998.
79. Data Reduction: SAINT-NT Software Reference Manual, version 4.0; Bruker AXS, Inc.: Madison, WI, 1996.
80. Sheldrick, G. M. SADABS, version 2.03; University of Göttingen: Göttingen, Germany, 2002.
81. Sheldrick, G. M. TWINABS, version 1.02; University of Göttingen, Göttingen, Germany, 2002.
82. WINMAS, version 940108; Bruker-Franzen Analytik GmbH: Bremen, Germany, 1994
83. Herzfeld, J.; Berger, A. E. J. Chem. Phys. 1980, 73, 6021-6030
84. Mehring, M. High Resolution NMR Spectroscopy in Solids. In NMR-Basic Principles and Progress; Vol. 11, Diehl, P.; Fluck, E.; Kosfeld, R., Eds.; Springer-Verlag: Berlin, 1976.
85. Mason, J. Solid State NMR 1993, 2, 285-288
86. Harris, R. K.; Becker, E. D.; Cabral De Menezes, S. M.; Granger, P.; Hoffman, R. E.; Zilm, K. W. Solid State NMR 2008, 33, 41-56
87. Kresse, G.; Furthmüller, J. Phys. Rev. 1996, B 54, 11169-11186
88. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
89. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
90. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
91. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687
92. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1993, 48, 4978
93. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
94. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
95. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
96. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223-16233
97. Stueber, D. Concepts Magn. Reson. A 2006, 28, 347-368
98. Krishnan, R.; Binkley, J.; Seeger, R.; Pople, J. J. Chem. Phys. 1980, 72, 650-654
99. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648
100. Blaudeau, J.; McGrath, M. P.; Curtiss, L. A.; Radom, L. J. Chem. Phys. 1997, 107, 5016-5021
101. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222
102. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665
103. Rassolov, V.; Pople, J. A.; Ratner, M.; Windus, T. J. Chem. Phys. 1998, 109, 1223-1129
104. Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026-6033
105. Frisch, M. J.; Gaussian 03, revision D01; 2004. Full reference given in the Supporting Information.
106. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675
107. Glendering, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
108. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8265
109. 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.; Fluck, E.; Günther, H.; Kosfeld, R.; Seelig, J., Eds.; Springer: Berlin, 1991; Vol. 23, pp 165-262.
110. Sharma, C. V. K.; Clearfield, A.; Cabeza, A.; Aranda, M. A. G.; Bruque, S. J. Am. Chem. Soc. 2001, 123, 2885-2886
111. Bauer, S.; Müller, H.; Bein, T.; Stock, N. Inorg. Chem. 2005, 44, 9464-9470
112. Demadis, K. D.; Barouda, E.; Raptis, R. G.; Zhao, H. Inorg. Chem. 2009, 48, 819-821
113. Demadis, K. D.; Papadaki, M.; Raptis, R. G.; Zhao, H. J. Solid State Chem. 2008, 181, 679-683
114. Demadis, K. D.; Papadaki, M.; Raptis, R. G.; Zhao, H. Chem. Mater. 2008, 20, 4835-4846
115. Demadis, K. D.; Stavgianoudaki, N. In Metal Phosphonate Chemistry: From Synthesis to Applications; Royal Society of Chemistry: London, 2012; Chapter 14.
116. Grimmer, A.-R. Spectrochim. Acta 1978, 34A, 941
117. Dutasta, J. P.; Robert, J. B.; Wiesenfeld, L. Chem. Phys. Lett. 1981, 77, 336-338
118. Turner, G. I.; Smith, K. A.; Kirkpatrick, R. J.; Oldfield, E. J. Magn. Reson. 1986, 70, 408-415
119. Cheetham, A. K.; Clayden, N. J.; Dobson, C. M.; Jakeman, R. J. J. Chem. Soc., Chem. Commun. 1986, 195-197
120. Aime, S.; Digilio, G.; Gobetto, R.; Bigi, A.; Ripamonti, A.; Roveri, N.; Gazzano, M. Inorg. Chem. 1996, 35, 149-154
121. Van de Streek, J.; Neumann, M. A. Acta Crystallogr., Sect. B 2010, 66, 544-558
122. Mitchell-Koch, K. R.; Matzger, A. J. J. Pharm. Sci. 2008, 97, 2121-2129
123. Neumann, M. A.; Perrin, M.-A. J. Phys. Chem. B 2005, 109, 15531-15541
124. Hahn, T., Ed. International Tables for Crystallography; Springer: Berlin, 2005; Vol. A.
125. Radeglia, R. Solid State NMR 1995, 4, 317-321
126. Hansen, A. E.; Bouman, T. D. J. Chem. Phys. 1989, 91, 3552-3560
127. Hansen, A. E.; Mikkelsen, K. V.; Bak, K. L. Magn. Reson. Rev. 1997, 133-162
128. Schmidt-Rohr, K.; Spiess, H. W. Multidimensional Solid-State NMR and Polymers, 3rd ed.; Academic Press: New York, 1999; Appendix B, p 444 ff.