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The Isomers of the Acetylene Derivatives C 2 Li 4 : Transferable Structural Units in Hyperlithiated Compounds
Author(s) -
Dorigo Andrea E.,
van Eikema Hommes Nicolaas J. R.,
von Ragué Schleyer Paul,
KroghJespersen Karsten
Publication year - 1992
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199216021
Subject(s) - acetylene , ethylene , ab initio , stoichiometry , potential energy surface , maxima and minima , molecule , derivative (finance) , computational chemistry , chemistry , ab initio quantum chemistry methods , structural isomer , materials science , stereochemistry , organic chemistry , mathematics , catalysis , mathematical analysis , financial economics , economics
C 2 Li 4 is an acetylene and not an ethylene derivative , despite its stoichiometry. All the isomers correspond to minima on the potential energy surface of C 2 Li 4 . Ab initio calculations established the occurrence of Li 2 + , Li 3 + , and Li 4 2+units, characteristic for per‐ and hyperlithiated molecules, and showed that structure 1 lies at the global energy minimum.