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Title of Journal: Theor Chem Account

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/bf01930765

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1432-2234

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Theoretical study of neutral and protonated triple

Authors: Ibon Alkorta Isabel Rozas José Elguero
Publish Date: 2007/06/06
Volume: 118, Issue: 3, Pages: 533-539
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Abstract

A theoretical study of the possible protonation sites of simple molecules formed by C N Si P B and Al that present a triple bond between those atoms has been carried out The calculations performed include MP2 and CCSDT methods with the augccpVTZ basis set The nature of the protonated species has been analyzed with the Atoms In Molecules methodology

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