%0 Generic %A Jones, Andrew O. F. %A Blagden, Nicholas %A McIntyre, Garry J. %A Parkin, Andrew %A Seaton, Colin C. %A Thomas, Lynne H. %A Wilson, Chick C. %D 2016 %T Tuning Proton Disorder in 3,5-Dinitrobenzoic Acid Dimers: the Effect of Local Environment %U https://acs.figshare.com/articles/dataset/Tuning_Proton_Disorder_in_3_5_Dinitrobenzoic_Acid_Dimers_the_Effect_of_Local_Environment/2445742 %R 10.1021/cg300906j.s002 %2 https://acs.figshare.com/ndownloader/files/4088410 %K onset %K diffraction %K Local EnvironmentThe carboxylic acid dimer %K data %K Dimer %K neutron %K proton disorder %K benzoic acid dimers %K hydrogen atom site %K Tuning Proton Disorder %X The carboxylic acid dimer is a frequently observed intermolecular association used in crystal engineering and design, which can show proton disorder across its hydrogen bonds. Proton disorder in benzoic acid dimers is a dynamic, temperature-dependent process whose reported occurrence is still relatively rare. A combination of variable temperature X-ray and neutron diffraction has been applied to demonstrate the effect of local crystalline environment on both the degree and onset of proton disorder in 3,5-dinitrobenzoic acid dimers. Dimers which have significantly asymmetric local intermolecular interactions are found to have a higher onset temperature for occupation of a second hydrogen atom site to be observed, indicating a greater energy asymmetry between the two configurations. Direct visualization of the electron density of hydrogen atoms within these dimers using high resolution X-ray diffraction data to characterize this disorder is shown to provide remarkably good agreement with that derived from neutron data. %I ACS Publications