Density Functional Study on Spin-crossover Phenomena of Assembled Complexes, [Fe(NCX)2(bpa)2]n (X=S, Se, and BH3; bpa: 1,2-bis(4-pyridyl)ethane)

被引：11

作者：

Kaneko, Masashi ^{[1
]}

Tokinobu, Satoshi ^{[1
]}

Nakashima, Satoru ^{[2
]}

机构：

[1] Hiroshima Univ, Dept Chem, Grad Sch Sci, Higashihiroshima, Hiroshima 7398526, Japan

[2] Hiroshima Univ, Nat Sci Ctr Basic Res & Dev, Higashihiroshima, Hiroshima 7398526, Japan

来源：

CHEMISTRY LETTERS | 2013年 / 42卷 / 11期

关键词：

STATE;

D O I：

10.1246/cl.130712

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Spin-crossover (SCO) behaviors of Fe(II)-assembled complexes [Fe(NCX)(2)(bpa)(2)](n) (X = S, Se, and BH3; bpa: 1,2-bis(4-pyridyl)ethane) were explained by using density functional theory (DFT) calculations. The TPSSh/TZVPP method gave accurate energies to all electrons and reasonable spin-transition temperatures. Further, we revealed that the occurrence of SCO is determined by carefully controlling the local structure around the iron atom.

引用

页码：1432 / 1434

页数：3

共 12 条

[1] Is there a need for new models of the spin crossover?
Boca, R
Linert, W
[J]. MONATSHEFTE FUR CHEMIE, 2003, 134 (02): : 199 - 216
[2] Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems
Cirera, Jordi
Paesani, Francesco
[J]. INORGANIC CHEMISTRY, 2012, 51 (15) : 8194 - 8201
[3] Deeth R.J., 2013, Spin-Crossover Materials, P443, DOI DOI 10.1002/9781118519301.CH17
[4] Spin crossover phenomena in Fe(II) complexes
Gütlich, P
Garcia, Y
Goodwin, HA
[J]. CHEMICAL SOCIETY REVIEWS, 2000, 29 (06) : 419 - 427
[5] ABINITIO CALCULATION OF THE TRANSITION-STATE PROPERTIES AND ADDITION RATE CONSTANTS FOR H + C2H2 AND SELECTED ISOTOPIC ANALOGS
HARDING, LB
WAGNER, AF
BOWMAN, JM
SCHATZ, GC
CHRISTOFFEL, K
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (22) : 4312 - 4327
[6] Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes
Jensen, Kasper P.
Cirera, Jordi
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (37) : 10033 - 10039
[7] Occurrence of the spin-crossover phenomenon of assembled complexes, Fe(NCX)2(bpa)2 (X = S, BH3;: bpa=1,2-bis(4-pyridyl)ethane) by enclathrating organic guest molecule
Morita, Takaki
Nakashima, Satoru
Yamada, Koji
Inoue, Katsuya
[J]. CHEMISTRY LETTERS, 2006, 35 (09) : 1042 - 1043
[8] Isomerism of assembled iron complex bridged by 1,2-di(4-pyridyl)ethane and its solid-to-solid transformation accompanied by a change of electronic state
Morita, Takaki
Asada, Yoritaka
Okuda, Tsutomu
Nakashima, Satoru
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2006, 79 (05) : 738 - 744
[9] Neese F., 2008, ORCA AB INITIO DENSI
[10] Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
Poli, R
Harvey, JN
[J]. CHEMICAL SOCIETY REVIEWS, 2003, 32 (01) : 1 - 8

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