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Computations on three isomers of La@C 74
Author(s) -
Slanina Zdeněk,
Uhlík Filip,
Lee ShyiLong,
Adamowicz Ludwik,
Nagase Shigeru
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21648
Subject(s) - pentagon , density functional theory , quantum chemical , computation , computational chemistry , chemistry , quantum , thermodynamics , physics , quantum mechanics , molecule , mathematics , geometry , organic chemistry , algorithm
Density‐functional theory calculations are presented for La@C 74 , where C 74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon‐pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR‐based endohedral prevails at relevant temperatures in agreement with the observation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008