Abstract
Time differential perturbed angular correlation experiments and ab-initio density functional theory calculation were used to determine the electric field gradients of the metal centres of the macrocyclic crown thioethers Ag(15S5)[BF4], Ag(18S6-CH2OH)[CF3SO3], Ag(18S6)+, Ag(19S6-OH)[Tosylat] and Ag(20S6-OH)[CF3SO3]. The density functional theory calculations have been performed with the Amsterdam Density Functional code ADF. A “fingerprint system” is introduced, which allows to assign electric field gradients to certain Ag coordinations in these crown thioether complexes.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
Tröger W., Nuclear probes in life sciences, Hyperfine Interact. 120/121 (1999), 117.
ADF2004.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
te Velde G., Bickelhaupt F. M., van Gisbergen S. J. A., Fonseca Guerra C., Baerends E. J., Snijders J. G. and Ziegler T., Chemistry with ADF, J. Comput. Chem. 22 (2001), 931.
Fonseca Guerra C., Snijders J. G., te Velde G. and Baerends E. J., Theor. Chem. Acc. 99 (1998), 391.
van Lenthe E. and Baerends E. J., J. Chem. Phys. 112 (2000), 8279.
Schubiger P. A., Alberto R. and Smith A., Bioconjug. Chem. 7 (1996), 165.
Frauenfelder H. and Steffen R. M., In: Siegbahn K. (ed.), Alpha-, Beta-, Gamma-Ray Spectroscopy, Vol. 2, North-Holland, Amsterdam, 1965.
Butz T., Saibene S., Fraenzke T. and Weber M., Nucl. Instrum. Methods, A 284 (1989), 417.
Butz T., Z. Naturforsch. 51a (1996), 396.
Alberto R., Bläuenstein P., Novak-Hofer I., Smith A. and Schubiger P. A., Appl. Radiat. Isotopes 43 (1992), 869.
Butz T., Ceolín M., Ganal P., Schmidt P., Taylor M. A. and Tröger W., Phys. Scr. 54 (1996), 234.
Blake A. J., Gould R., Parson S., Radek C. and Schröder M., Angew. Chem., Int. Ed. 34 (1995), 2374.
Ctortecka B., PhD Thesis, Faculty of Physics and Earth Science, Universität Leipzig, 1999.
Alberto R., Nef W., Smith A., Kaden T. A., Neuburger M., Zehnder M., Frey A., Abram U. and Schubinger P. A., Inorg. Chem. 35 (1996), 3420.
Blake A. J., Collison D., Gould R. O., Reid G., Schröder M., J. Chem. Soc. Dalton Trans. 4 (1993), 521.
Swart M. and Snijders J. G., Theor. Chem. Acc. 110 (2003), 34.
van Lenthe E., Ehlers A. E., Baerends E. J., J. Chem. Phys. 110 (1999), 8943.
van Lenthe E., Baerends E. J. and Snijders J. G., J. Chem. Phys. 99 (1993), 4597.
van Lenthe E., Baerends E. J. and Snijders J. G., J. Chem. Phys. 110 (1994), 9783.
Perdew J. P., Burke K. and Ernzerhof M., Phys. Rev. Lett. 77 (1996), 3865.
Zhang Y. and Yang W., Phys. Rev. Lett. 80 (1998), 890.
Becke A. D., Phys. Rev., A 38 (1988), 3098.
Pye C. C. and Ziegler T., Theor. Chem. Acc. 101 (1999), 307.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2005 Springer
About this paper
Cite this paper
Heinrich, F., Ctortecka, B., Tröger, W. (2005). The Electric Field Gradient of 111Ag in Macrocyclic Crown Thioethers. In: Maier, K., Vianden, R. (eds) HFI/NQI 2004. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-30924-1_13
Download citation
DOI: https://doi.org/10.1007/3-540-30924-1_13
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-30923-9
Online ISBN: 978-3-540-30924-6
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)