By D. Hadži (Eds.)
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Additional info for Hydrogen Bonding. Papers Presented at the Symposium on Hydrogen Bonding Held at Ljubljana, 29 July–3 August 1957
Soc. A 4 M O R R I S O N J. D . & R O B E R T S O N J. M . J. Ghem. Soc. 5 M E G A W H . D . Nature, Lond. 1 9 3 4 134 9 0 0 . 1949 980. 6 G A L L A G H E R K . , U B B E L O H D E A . R . & W O O D W A R D 7 A 1 9 5 4 222 1 9 5 . U B B E L O H D E A . R . Proc. Roy. Soc. A 1 9 3 9 173 4 1 7 . 8 9 10 11 12 13 1 9 3 9 170 2 4 1 . U B B E L O H D E A . R . & G A L L A G H E R K . J. Acta Gryst. 1 9 5 5 8 7 1 . U B B E L O H D E A. R . & W O O D W A R D I. Proc. Roy. Soc. A I. Proc. Roy. Soc. 1 9 4 2 179 3 9 9 .
7), the water-water hydrogen bonds appear to be extraordinarily short, of length 2-18 and 2-36 A. Their z-co-ordinates are not accurately known, but varying this factor cannot make the shorter bond more than 2·27 A, when both become equal. io—» F I G . 7. C-axis projection of caffeine. This corresponds to the top right-hand quarter of Fig. 6. The water oxygen is clearly resolved, and shows no sign of any possible shift Fig. 7 shows the water molecule near (0, \b). It is not possible to move this water in projection more than about 0-01A without distorting the oxygen peak and producing a large slope on the difference projection.
Assuming a symmetrical square well potential energy curve with repulsive sides, and a temperature sufficiently high for a reversal to take place, the deuterium will spend more time than the hydrogen in the repulsive parts. This will result in an increase in Ο · · · · Ο distance on substituting deuterium. It was pointed out by RUNDLE  that, if this were the correct explanation for the isotope effect at room temperature, then the distribution reversal described above would take place at some temperature between this and zero.