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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

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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 [15] 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.

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