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By Magdolna Hargittai

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

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4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. ; Avnir, D. J. Am. Chem. Soc. 1992, 114, 7843. ; Avnir, D. J. Am. Chem. Soc. 1993, 115, 8278. Table 6-12 in ref. 5. Fleming, I. Frontier Orbitals and Organic Chemical Reactions; Wiley: Chichester, 1987. ; Hargittai, M. Symmetry Through the Eyes of a Chemist; VCH: Weinheim, 1986. Acta Cryst. 1978, B34, 1787. ; Cavalli, E. Acta Co'st. 1992, B48, 245. G. ; Kluwer: Dordrecht, 1989, p. 55 and p. 77. G. Compt. Rend. hebd. SFtanc. Acad. Sci. ; Maruani, J. Molec.

Gn respectively), and the n elements obtained by applying a reflection (5 on each of these elements: Cy,6Cln, ~CZn. . . cyC~-1 (g,,+l . . . g2,, respectively). We denote the orientation of the symmetry group as the angle 0 between the reflection axis and the y axis. Thus: ( c o s O sinO0) R - [-sin 0 cos Without loss of generality we assume the centroid (w) is at the origin. The matrix representation of the rotational elements of D n is then g[ = Rtgi R = gi for i = 1 . . n. The matrix representation of the operation 6 is given by: 30 HAGIT ZABRODSKY and DAVID AVNIR /c~ 0 - s i n 00//-10 01/( c~ sin 00/= (-c~ 20 - sin 20 / ~-sin 0 cos [--sin 20 cos 20 RI= Rtgn+lR = ~,sin 0 cos p and gi = Rf gi-n for i = n + 1 .

46 ISTV,g,N HARG ITTAI and MAG DOLNA HARG ITTAI energy appears to be at Pe = 0~ for both molecules. It is also seen though that the minimum is much more shallow for SrBr 2 than for ZnC12. Figure 7(b) shows the bending potential energy functions of SiBr 2 and, again, SrBr 2. The relatively high barrier at Pe = 0~ for SiBr 2 indicates an unambiguously bent configuration. Further enlarging the scale reveals a small barrier at Pe = 0~ for SrBr 2, so small that it lies below the level of the ground vibrational state; hence the quasilinear designation for such a structure.

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