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 growth in chemistry in lots of methods. a lot of it's therefore combined inseparably with the remainder of chemistry. apparently to be prudent, in spite of the fact that, to check the frontiers of this box at times. this can aid the structural chemist to delineate the most thrusts of advances during this sector of study. what's much more very important even though, those efforts could support the remainder of the chemists to profit approximately new chances in structural experiences, either methodological and interpretation. the purpose is to make this a user-oriented sequence. Structural chemists of excellence might be severely comparing a box or path together with their very own achievements, and charting anticipated advancements.

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53 . . . . . . . . . . . . . . . . 55 VIII. IX. Crystal Engineering Supramolecular Structures . . . . . . . . . . . . . . . 58 Note . . . . . . . . . . . . . . . . . . . . 58 References . . . . . . . . . . . . . . . . . . . 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.

H distances in the Table 8. 8 Note: aFor references, see text. 5 O 2 Figure 11. 2-nitroresorcinol: radial distributions [60]. structure with the hydrogen bonds. This is made clear by the comparison with the curve calculated for another form in which there is no such hydrogen bond. Another example of geometrical consequences of intramolecular interactions can be demonstrated by the structure of a few carbon-cage molecules. Whereas the adamantane molecule [51] has only one kind of C-C distance, due to its high symmetry, there is a distribution of C-C distances in, for example, heptacyclotetradecane (Figure 12(a)) [67] and fenestrane (Figure 12(b)) [68] due to intramolecular nonbonded interactions.

The experimental evidence is unambiguous for the longer N--O bonds and shorter N-C bond in 2-nitroresorcinol than in nitrobenzene, and for the shorter C-O bonds and longer O-H bonds than in phenol. The experimental geometries are characterized in Table 7. Differences in the geometrical parameters are collected in Table 8. "H o ? -0%N/O.. "H m o Scheme 1. O O%N~O'"H o' ~'N/O ""H l+ Scheme 2. Table 7. 5(15) 131(5) aDistances(rg bond lengths) in ,g,,angles in degrees. bRef. 63. 62. aFrom a concerted analysis incorporating constraints from MP2(FC)/6-31G* ab initio calculations, ref.

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