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Correction Method of the Hydrogen Bond-Distance from X-ray Diffraction: Use of Neutron Data and Bond Valence Method  

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Journal of the Mineralogical Society of Korea / v.16, no.1, 2003 , pp. 65-73 More about this Journal
Abstract
In this study we have derived the two correction methods of hydrogen bonding distance. In case of the intermediate or long hydrogen bond(＞2.5 $\AA$), hydrogen bonding distances can be corrected by using the function d(O-H)=exp((2.173-d(O…O))/0.138)+0.958 obtained by least- squares fit to the data from the neutron diffraction at low temperatures. The valence-least-squares method is effective for the distance correction of very short hydrogen bond(<2.5 $\AA$). The distance correction is necessary for the long intermolecular hydrogen bond obtained from X-ray diffraction analysis.
Keywords
hydrogen bond; X-ray diffraction; neutron diffraction; bond valence method;
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