Solution [Cu(amm)]2+ is a strongly solvated square pyramid: a full account of the copper K-edge XAS spectrum within single-electron theory.

Inorganic Chemistry
P FrankKeith O Hodgson

Abstract

The solution structure of Cu(II) in 4 M aqueous ammonia, [Cu(amm)](2+), was assessed using copper K-edge extended X-ray absorption fine structure (EXAFS) and Minuit XANes (MXAN) analyses. Tested structures included trigonal planar, planar and D2d -tetragonal, regular and distorted square pyramids, trigonal bipyramids, and Jahn-Teller distorted octahedra. Each approach converged to the same axially elongated square pyramid, 4 x Cu-Neq=2.00+/-0.02 A and 1 x Cu-Nax=2.16+/-0.02 A (EXAFS) or 2.20+/-0.07 A (MXAN), with strongly localized solvation shells. In the MXAN model, four equatorial ammonias averaged 13 degrees below the Cu(II) xy-plane, which was 0.45+/-0.1 A above the mean N4 plane. When the axial ligand equilibrium partial occupancies of about 0.65 ammonia and 0.35 water were included, EXAFS modeling found Cu-Lax distances of 2.16 and 2.31 A, respectively, reproducing the distances found in the crystal structures of [Cu(NH3)5](2+) and [Cu(NH3)4(H2O)](2+). A transverse axially localized solvent molecule was found at 2.8 A (EXAFS) or 3.1 A (MXAN). Six second-shell solvent molecules were also found at about 3.4+/-0.01 (EXAFS) or 3.8+/-0.2 A (MXAN). The structure of Cu(II) in 4 M pH 10 aqueous NH 3 may be notationally described...Continue Reading

References

Dec 13, 1991·Science·H FrauenfelderP G Wolynes
Sep 15, 1989·Biochemical and Biophysical Research Communications·P FrankK O Hodgson
Nov 20, 1986·Journal of Molecular Biology·J M GussH C Freeman
Feb 1, 1968·Proceedings of the National Academy of Sciences of the United States of America·B L Vallee, R J Williams
Sep 15, 1983·Journal of Molecular Biology·J M Guss, H C Freeman
Aug 1, 1994·European Journal of Biochemistry·B G Malmström
Aug 30, 1996·Journal of Molecular Biology·U RydeB O Roos
Nov 1, 1996·Protein Science : a Publication of the Protein Society·P J HartD Eisenberg
Oct 15, 1986·Physical Review. B, Condensed Matter·M BenfattoI Davoli
Oct 1, 1993·Physical Review. B, Condensed Matter·E A Stern
Jun 14, 2000·Biophysical Chemistry·L LiuQ X Guo
Nov 21, 2000·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·H B GrayR J Williams
Aug 7, 2001·Journal of Synchrotron Radiation·M Benfatto, S Della Longa
Mar 19, 2002·Journal of Inorganic Biochemistry·Michael C MachczynskiJohn H Richards
Jun 1, 2002·Current Opinion in Chemical Biology·Robert K Szilagyi, Edward I Solomon
Dec 21, 2002·Protein Science : a Publication of the Protein Society·Dmitry M KorzhnevMartin Billeter
Jan 4, 2003·Journal of Synchrotron Radiation·C R NatoliK Hatada
Oct 18, 2003·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Christian F Schwenk, Bernd M Rode
Dec 18, 2003·Journal of the American Chemical Society·Michele VendruscoloMartin Karplus
Mar 25, 2004·Journal of the American Chemical Society·Jochen BlumbergerMichiel Sprik
Apr 8, 2004·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Christian F Schwenk, Bernd M Rode
Jul 21, 2004·Journal of Synchrotron Radiation·A MichalowiczG Vlaic
Jul 21, 2004·Journal of Synchrotron Radiation·L CampbellD Dixon
Sep 28, 2004·Proceedings of the National Academy of Sciences of the United States of America·P W FenimoreR D Young
Nov 17, 2004·Environmental Science & Technology·Shinwoo LeeCahit Karanfil
Feb 9, 2006·Journal of the American Chemical Society·Paola D'AngeloMaurizio Benfatto
Aug 1, 1977·Proceedings of the National Academy of Sciences of the United States of America·J S ThompsonJ A Ibers
Jun 15, 2006·Journal of the American Chemical Society·Laura B SagleFloyd E Romesberg
Dec 13, 2006·Biophysical Journal·Amarda ShehuCecilia Clementi
Feb 16, 2007·Proceedings of the National Academy of Sciences of the United States of America·Chenghang ZongPeter G Wolynes

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Citations

Dec 5, 2012·The Journal of Chemical Physics·Ritimukta SarangiKeith O Hodgson
Oct 7, 2015·Inorganic Chemistry·Mikhail S BukharovEdward M Gilyazetdinov
Jul 5, 2008·Biophysical Journal·Victor A StreltsovJoseph N Varghese
Aug 1, 2016·The Journal of Chemical Physics·Matthew AntalekPatrick Frank
Jun 11, 2015·Physical Chemistry Chemical Physics : PCCP·S Roger QiuRichard K Brow
Dec 29, 2017·Journal of Computational Chemistry·Mikhail S BukharovTimur I Madzhidov
Jul 23, 2011·Chemistry : a European Journal·Christelle HureauPierre Dorlet
Jun 6, 2018·The Journal of Chemical Physics·Patrick FrankMunzarin Qayyum
Feb 25, 2015·The Journal of Physical Chemistry. B·Paola D'Angelo, Valentina Migliorati
Sep 22, 2021·The Journal of Physical Chemistry. B·Patrick Frank, Maurizio Benfatto

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