Advances in Molecular Structure Research, Volume 1 by Magdolna Hargittai (Editor), Istvan Hargittai (Editor)

By Magdolna Hargittai (Editor), Istvan Hargittai (Editor)

Development in molecular constitution learn displays development in chemistry in lots of methods. a lot of it really is hence mixed inseparably with the remainder of chemistry. it sounds as if to be prudent, although, to study the frontiers of this box every now and then. this can support the structural chemist to delineate the most thrusts of advances during this sector of analysis. what's much more very important although, those efforts could support the remainder of the chemists to profit approximately new percentages in structural reviews, either methodological and interpretation. the purpose is to make this a user-oriented sequence. Structural chemists of excellence may be significantly comparing a box or path together with their very own achievements, and charting anticipated advancements.

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1 ,~. Ligand substitution on carbon causes appreciable, though lesser, bond-length changes in the sulfides and selenides. 1/k in the S-C bond lengths in sulfones. 865(6) ,~ upon CH3/CF 3 substitution, from CH3SO2C1 [49] to CF3SO2C1 [50]. 20 r(Se-C). 50 r(CC), Figure 8. S-C and Se-C bond lengths in sulfides and selenides with various carbon valence states (after [48]). interpreted as a consequence of the electron releasing ability of the methyl group and the electron withdrawing ability of the trifluoromethyl group.

58 Advances in Molecular Structure Research Volume 1, pages 33-61. Copyright 9 1995 by JAI Press Inc. All rights of reproduction in any form reserved. ISBN: 1-55938-799-8 33 34 ISTV,g,N HARGITTAI and MAGDOLNA HARGITTAI ABSTRACT Over the past years the accuracy of molecular structure determination has increased. This is due not only to improved experimental and computational facilities, and to the combined application of various techniques, but also to a better understanding of the physical meaning of structural information from different sources.

Ra and r ~ are obtained from electron diffraction applying vibrational corrections. The most unambiguous representation of molecular geometry is the r e equilibrium structure. Another excellent representation of bond lengths is rg since it is a real distance averaged over molecular vibrations. Distances ra and r~/rz are less meritorious for characterizing bond lengths as they are projected averages, projected, that is, onto the direction of the lines connecting equilibrium nuclear positions. These representations are, however, the most suitable for characterizing bond angles.

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