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Theoretical investigation for the stability of the concave‐bound cyclopentadienyl iron complex of sumanene
Author(s) -
Okumura Mitsutaka,
Nakanishi Yasuyuki,
Kinoshita Keiji,
Yamada Satoru,
Kitagawa Yasutaka,
Kawakami Takashi,
Yamanaka Shunsuke,
Amaya Toru,
Hirao Toshikazu
Publication year - 2012
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.24057
Subject(s) - cyclopentadienyl complex , chemistry , crystal (programming language) , crystallography , computational chemistry , organic chemistry , catalysis , computer science , programming language
Recently, Hirao and coworkers have reported the synthesis of cyclopentadienyl iron complexes of sumanene. From their experimental works, it was found that the concave‐bound cyclopentadienyl iron complex of sumanene was only obtained in the crystal prepared. Conversely, theoretical calculations showed the convex‐bound cyclopentadienyl iron complex of sumanene was relatively stable than the concave‐bound one. Thus, there is a confliction between the experimental and theoretical research results. To solve this problem, the density functional theory calculations were carried out for the several types of cyclopentadienyl iron complexes with/without AlCl 4 −ion. These calculations suggest that AlCl 4 −ion plays an important role for the stabilization of the concave‐bound cyclopentadienyl iron complex of sumanene. © 2012 Wiley Periodicals, Inc.