Search

Your search keyword '"Kuan-Yu Liu"' showing total 3 results
Start Over Author "Kuan-Yu Liu" Journal inorganic chemistry
3 results on '"Kuan-Yu Liu"'

1. Electronic Structure of Open-Shell Tetrahedral {Fe(NO)2}9 Dinitrosyliron Complexes

Author

Kuan-Yu Liu and Jen-Shiang K. Yu

Subjects
Valence (chemistry), Molecular Structure, Chemistry, Iron, Ab initio, Electrons, Electronic structure, Nitric Oxide, Ion, Inorganic Chemistry, Crystallography, Computational chemistry, Quantum Theory, Molecule, Nitrogen Oxides, Density functional theory, Physical and Theoretical Chemistry, Ground state, Open shell
Abstract

High-level ab initio excited-state theory is employed to investigate the electronic structure of doublet {Fe(NO)2}(9) species in the ground state and compared with the results obtained by density functional theory. Both of the approaches consistently suggest that the linear NO ligands in dinitrosyliron complexes (DNICs) feature a radical character. Theoretical calculations also predict that the cyanide-supported DNIC anion of [(NC)2Fe(NO)2](-) features C2v symmetry with a Fe-C-N bonding motif, and multireference theories suggest a minimal active space of CAS(9,9) to describe these {Fe(NO)2}(9) compounds, while larger CAS(13,13) calculations do not tend to significantly improve the geometries. Experimental vibration modes of NO ligands are also accurately assigned due to second-order n-electron valence state perturbation theory.

Published
2014
Full Text
View/download PDF

2. A dinitrosyliron complex within the homoleptic Fe(NO)4 anion: NO as nitroxyl and nitrosyl ligands within a single structure

Author

Tzung Wen Chiou, Kuan-Yu Liu, Chang Chih Hsieh, Wen-Feng Liaw, Zong Sian Lin, and Jen-Shiang K. Yu

Subjects
Anions, Models, Molecular, Nitrosylation, Nitroxyl, Electronic structure, Photochemistry, Ligands, Nitric Oxide, Ion, Inorganic Chemistry, chemistry.chemical_compound, Crystallography, Delocalized electron, chemistry, Coordination Complexes, Nitrogen Oxides, Sulfhydryl Compounds, Physical and Theoretical Chemistry, Homoleptic, Iron Compounds, Nitroso Compounds
Abstract

Nitrosylation of the chelate-thiolate-containing dinitrosyliron complex (DNIC) [(S(CH(2))(3)S)Fe(NO)(2)](-) triggers nitric oxide (NO) activation to generate the homoleptic nitrosyl {Fe(NO)(2)}(9) DNIC [Fe(NO)(4)](-) (1) made up of two nitroxyls (or two NO anions) attached to a delocalized {Fe(NO)(2)}(9) motif. The significantly longer N3-O3/N4-O4 [1.380(12) and 1.280(12) Å] and Fe1-N3/Fe1-N4 [2.008(11) and 2.045(10) Ǻ] bond distances reflect that N3-O3 and N4-O4 of complex 1 may act as the nitroxyl-coordinated ligands. That is, the electronic structure of the DNIC 1 is best described as a {Fe(NO)(2)}(9) motif coordinated by two nitroxyl (NO(-)) ligands.

Published
2012

3. Electronic Structure of Open-Shell Tetrahedral {Fe(NO)2}9 Dinitrosyliron Complexes.

Author

Kuan-Yu Liu and Jen-Shiang K. Yu

Subjects
*DENSITY functional theory, *NITRIC oxide synthesis, *LIGANDS (Chemistry), *CHEMICAL radical synthesis, *NITROSYLATION
Abstract

High-level ab initio excited-state theory is employed to investigate the electronic structure of doublet {Fe(NO)2}9 species in the ground state and compared with the results obtained by density functional theory. Both of the approaches consistently suggest that the linear NO ligands in dinitrosyliron complexes (DNICs) feature a radical character. Theoretical calculations also predict that the cyanide-supported DNIC anion of [(NC)2Fe(NO)2]- features C2v symmetry with a Fe-C-N bonding motif, and multireference theories suggest a minimal active space of CAS(9,9) to describe these {Fe(NO)2}9 compounds, while larger CAS(13,13) calculations do not tend to significantly improve the geometries. Experimental vibration modes of NO ligands are also accurately assigned due to second-order n-electron valence state perturbation theory. [ABSTRACT FROM AUTHOR]

Published
2014
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results