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Proton affinity correlations for alkyl chlorides

✍ Scribed by William L. Jorgensen

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
412 KB
Volume
53
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio SCF calculations with minimal STO-3G and extended 44-31G basis Sets have been performed on the simple alkyl chlorides, HCl to t-BuCI, and their protonated analogs. MINDO/3 calculations are also reported for these species and a variety of cyclic and bicyclic chlorides. The much closer agreement with experiment for STOJG proton affmities than for 44-31G values is in sharp contrast to the results for first-row bases. An excellent correlation is found between both the STO-3G and MINUO/3 proton affinities and the charge on the CIH fragment in RClH+. For the acyclic chlorides. correlations of PA's with the polar substituent constant, (I*, and IP's are also reasonable. ln addition, the calculated carbonium ion-HCl interaction energy for f-BuCIHf indicates that protonated tertiary chlorides are no more than marginally stable in the gas phase.

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