Comparison of the molecular structures of five benzene derivatives as determined independently by gas-phase electron diffraction in two different laboratories: a perspective |
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| Authors: | Anna Rita Campanelli Aldo Domenicano István Hargittai |
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| Institution: | (1) Department of Chemistry, University of Rome “La Sapienza”, 00185 Rome, Italy;(2) Department of Chemistry, Chemical Engineering and Materials, University of L’Aquila, 67100 L’Aquila, Italy;(3) Materials Structure and Modelling Research Group of the Hungarian Academy of Sciences and Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, P.O. Box 91, 1521 Budapest, Hungary; |
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| Abstract: | The merits and limitations of gas-phase electron diffraction as a technique for determining accurately the structures of small
organic molecules are demonstrated by comparing the molecular structures of five benzene derivatives studied in two different
laboratories. The existence of many possible representations of the structure of a molecule (r
a, r
g, r
α, r
α0, r
e, …), implying differences in the physical meaning of geometrical parameters, is discussed in some detail as it may cause
difficulties in a comparison. Also illustrated are different ways of estimating and expressing uncertainties in the geometrical
parameters from a gas-phase electron diffraction study. |
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| Keywords: | |
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