Journal
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
Volume 67, Issue -, Pages 319-326Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0108767311011883
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- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the US Department of Energy [DEFG02-ER15372]
- National Institutes of Health, National Center for Research Resources [RR007707]
- Philip Anfinrud (NIH/NIDDK)
- US Department of Energy, Office of Basic Energy Sciences [W-31-109-ENG-38]
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A modified Laue method is shown to produce excited-state structures at atomic resolution of a quality competitive with those from monochromatic experiments. The much faster data collection allows the use of only one or a few X-ray pulses per data frame, which minimizes crystal damage caused by laser exposure of the samples and optimizes the attainable time resolution. The method has been applied to crystals of the alpha-modification of Rh-2(mu-PNP)(2)(PNP)(2) (BPh4)(2) [PNP = CH3N(P(OCH3)(2))(2), Ph = phenyl]. The experimental results show a shortening of the Rh-Rh distance in the organometallic complex of 0.136 (8) angstrom on excitation and are quantitatively supported by quantum-mechanical (OM)/molecular-mechanics (MM) theoretical calculations which take into account the confining effect of the crystal environment, but not by theoretical results on the isolated complex, demonstrating the defining effect of the crystal matrix. (C) 2011 International Union of Crystallography Printed in Singapore - all rights reserved
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