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Geometric and Electronic Structures of Chlorine- and Fluorine-Substituted Carbonyl and Thiocarbonyl Compounds. An Ab Initio Study
56 (1979) 310 © Elsevier Scientific Publishing Company, Amsterdam -- Printed in The Netherlands
Journal o f Molecular Structure,
Errata
The Antiresonance Raman E f f ect o f the R u O 4 2- Ion, by P. S. Santos, M. L. A. Temperini and O. Sala, J. Mol. Struct., 53 (1979) 31--34. R. Knudsen has poi nt ed out a mistake in our calculation of the theoretical profile f r o m the expressions given by Stein et al. On recalculating this profile, the best fit was obtained with the parameters: Ff = 1700 cm -1, Pe = 1800 c m - ' , af = 900, be = 1270, v r = 25800 cm - ' and ve = 19900 cm -1. Using this set, the ee (1800) and er(900 ) values agree with the experimental ones to within 10%. Intensity borrowing therefore cannot be proposed on the basis o f the a f and be values, since in the present case these values are practically the same as those obtained experimentally. The absorption peak frequencies fo r the charge-transfer and the internal d-transition are assumed to be 1 ~- 0 and 2 ~- 0, respectively. This new set o f parameters leads to approximately the same data fitting. Geometric and Electronic Structures o f Chlorine- and Fluorine-Substituted Carbonyl and T h i o c a r b o n y l Compounds. An Ab Initio Study, by H. O b e r h a m m e r and J. E. Boggs, J. Mol. Struct., 55 (1979) 283--294. The calculated geometric parameters f or O=CFC1 given in Table 3, p. 287, should read: O=CFC1
r(C=X) 1.175
r(C--H) --
r(C--C1) 1.731
r(C--F) 1.345
LHCX --
£C1CX 126.6
/FCX 123.5
T h e values given on lines 9 and 10 of p. 289 f o r the shortening of the C--C1 bond on fluorine substitution and the resulting length of the C--C1 bond in O=CFC1 should be 0.023 A and 1.71--1.72 A, respectively, n o t 0.017 A and 1.72--1.73 A.
Journal o f Molecular Structure,
Errata
The Antiresonance Raman E f f ect o f the R u O 4 2- Ion, by P. S. Santos, M. L. A. Temperini and O. Sala, J. Mol. Struct., 53 (1979) 31--34. R. Knudsen has poi nt ed out a mistake in our calculation of the theoretical profile f r o m the expressions given by Stein et al. On recalculating this profile, the best fit was obtained with the parameters: Ff = 1700 cm -1, Pe = 1800 c m - ' , af = 900, be = 1270, v r = 25800 cm - ' and ve = 19900 cm -1. Using this set, the ee (1800) and er(900 ) values agree with the experimental ones to within 10%. Intensity borrowing therefore cannot be proposed on the basis o f the a f and be values, since in the present case these values are practically the same as those obtained experimentally. The absorption peak frequencies fo r the charge-transfer and the internal d-transition are assumed to be 1 ~- 0 and 2 ~- 0, respectively. This new set o f parameters leads to approximately the same data fitting. Geometric and Electronic Structures o f Chlorine- and Fluorine-Substituted Carbonyl and T h i o c a r b o n y l Compounds. An Ab Initio Study, by H. O b e r h a m m e r and J. E. Boggs, J. Mol. Struct., 55 (1979) 283--294. The calculated geometric parameters f or O=CFC1 given in Table 3, p. 287, should read: O=CFC1
r(C=X) 1.175
r(C--H) --
r(C--C1) 1.731
r(C--F) 1.345
LHCX --
£C1CX 126.6
/FCX 123.5
T h e values given on lines 9 and 10 of p. 289 f o r the shortening of the C--C1 bond on fluorine substitution and the resulting length of the C--C1 bond in O=CFC1 should be 0.023 A and 1.71--1.72 A, respectively, n o t 0.017 A and 1.72--1.73 A.