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Theoretical study on the gas-phase solvation of the proton by methanol and dimethyl ether

✍ Scribed by K. Hirao; M. Sano; S. Yamabe

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 293 KB
Volume: 87
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83583-5

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✦ Synopsis

YAMABE &pUfttJJCJJt Of ~JettJJSW,', h'atw ~JJJLWIJ!,' of EducoIrott. h'ara, JU~J Rrcencd 5 Jxwry 1982 The ion clusi~rs H+(CHaOH), 01 = l-4) and H+[(CH-J20],, 01 = l-3) are inresi@ed by means of SCT compulatlons w?th the 4-31G basis sct.Thc H*(CHjOH)JJ cluster is found to bc cnlxgcd m the zigzag form by succcss~vc terminal attacks lhrough cnhmced hydrogen bondmg. bul rhe iour methyl groups of H'[(CH3)2OI 2 block rhe approach oia lhud dlmcthyl cthcr touard the proton canng lhc small binding energy of [(CH,),Oj 2H* .-O(CH&.

The ion equdibria of H+(HZO),,_t + Hz0 + H+(H,O),, (II = 1-8) were measured III the gas phase by a pulsed electron beam high pressure ion

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