Iron (II) isothiocyanate complexes with substituted pyrazines: Experimental and theoretical views on their electronic structure

S. I. Shylin; I. A. Gural Skiy; D. Bykov; S. Demeshko; S. Dechert; F. Meyer; M. Hauka; I. O. Fritsky

doi:10.1016/j.poly.2014.11.016

Iron (II) isothiocyanate complexes with substituted pyrazines: Experimental and theoretical views on their electronic structure

S. I. Shylin
, I. A. Gural Skiy
, D. Bykov
, S. Demeshko
, S. Dechert
, F. Meyer
, M. Hauka
, I. O. Fritsky

Advanced Computing for Chemistry and Mat

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

Synthesis, structural, magnetic, Mössbauer and thermal studies of isothiocyanate iron (II) complexes with substituted pyrazines (iodo-, bromo- and amino-derivatives) are discussed here. Complexes with iodo- and bromo-derivatives were found to have the composition [Fe(Ipz)₂(SCN)₂(H₂O)₂]·2Ipz (1) and [Fe(Brpz)₂(SCN)₂(H₂O)₂]·2Brpz (2), whereas in the case of amino-functionalized pyrazine the formation of [Fe(NH₂pz)₄(SCN)₂] (3) was observed. 3D organization of the molecular complexes is stabilized within different hydrogen, halogen and lone pair-π interactions. Spin state of iron (II) ions in 1-3 was determined as high spin by Mössbauer and magnetic measurements. DFT calculations for the obtained iron (II) complexes were carried out to analyze the electronic structure and to support experimentally measured Mössbauer parameters with theoretical predictions.

Original language	English
Pages (from-to)	147-155
Number of pages	9
Journal	Polyhedron
Volume	87
DOIs	https://doi.org/10.1016/j.poly.2014.11.016
State	Published - Feb 17 2015

Keywords

Complexes Iron
Mössbauer spectroscopy
Pyrazine
Spin state

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@article{f1b7acad7e7446f89e9214865f73bfed,

title = "Iron (II) isothiocyanate complexes with substituted pyrazines: Experimental and theoretical views on their electronic structure",

abstract = "Synthesis, structural, magnetic, M{\"o}ssbauer and thermal studies of isothiocyanate iron (II) complexes with substituted pyrazines (iodo-, bromo- and amino-derivatives) are discussed here. Complexes with iodo- and bromo-derivatives were found to have the composition [Fe(Ipz)2(SCN)2(H2O)2]·2Ipz (1) and [Fe(Brpz)2(SCN)2(H2O)2]·2Brpz (2), whereas in the case of amino-functionalized pyrazine the formation of [Fe(NH2pz)4(SCN)2] (3) was observed. 3D organization of the molecular complexes is stabilized within different hydrogen, halogen and lone pair-π interactions. Spin state of iron (II) ions in 1-3 was determined as high spin by M{\"o}ssbauer and magnetic measurements. DFT calculations for the obtained iron (II) complexes were carried out to analyze the electronic structure and to support experimentally measured M{\"o}ssbauer parameters with theoretical predictions.",

keywords = "Complexes Iron, M{\"o}ssbauer spectroscopy, Pyrazine, Spin state",

author = "Shylin, \{S. I.\} and \{Gural Skiy\}, \{I. A.\} and D. Bykov and S. Demeshko and S. Dechert and F. Meyer and M. Hauka and Fritsky, \{I. O.\}",

note = "Publisher Copyright: {\textcopyright} 2014 Elsevier Ltd.",

year = "2015",

month = feb,

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doi = "10.1016/j.poly.2014.11.016",

language = "English",

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T1 - Iron (II) isothiocyanate complexes with substituted pyrazines

T2 - Experimental and theoretical views on their electronic structure

AU - Shylin, S. I.

AU - Gural Skiy, I. A.

AU - Bykov, D.

AU - Demeshko, S.

AU - Dechert, S.

AU - Meyer, F.

AU - Hauka, M.

AU - Fritsky, I. O.

PY - 2015/2/17

Y1 - 2015/2/17

N2 - Synthesis, structural, magnetic, Mössbauer and thermal studies of isothiocyanate iron (II) complexes with substituted pyrazines (iodo-, bromo- and amino-derivatives) are discussed here. Complexes with iodo- and bromo-derivatives were found to have the composition [Fe(Ipz)2(SCN)2(H2O)2]·2Ipz (1) and [Fe(Brpz)2(SCN)2(H2O)2]·2Brpz (2), whereas in the case of amino-functionalized pyrazine the formation of [Fe(NH2pz)4(SCN)2] (3) was observed. 3D organization of the molecular complexes is stabilized within different hydrogen, halogen and lone pair-π interactions. Spin state of iron (II) ions in 1-3 was determined as high spin by Mössbauer and magnetic measurements. DFT calculations for the obtained iron (II) complexes were carried out to analyze the electronic structure and to support experimentally measured Mössbauer parameters with theoretical predictions.

AB - Synthesis, structural, magnetic, Mössbauer and thermal studies of isothiocyanate iron (II) complexes with substituted pyrazines (iodo-, bromo- and amino-derivatives) are discussed here. Complexes with iodo- and bromo-derivatives were found to have the composition [Fe(Ipz)2(SCN)2(H2O)2]·2Ipz (1) and [Fe(Brpz)2(SCN)2(H2O)2]·2Brpz (2), whereas in the case of amino-functionalized pyrazine the formation of [Fe(NH2pz)4(SCN)2] (3) was observed. 3D organization of the molecular complexes is stabilized within different hydrogen, halogen and lone pair-π interactions. Spin state of iron (II) ions in 1-3 was determined as high spin by Mössbauer and magnetic measurements. DFT calculations for the obtained iron (II) complexes were carried out to analyze the electronic structure and to support experimentally measured Mössbauer parameters with theoretical predictions.

KW - Complexes Iron

KW - Mössbauer spectroscopy

KW - Pyrazine

KW - Spin state

UR - https://www.scopus.com/pages/publications/84915758509

U2 - 10.1016/j.poly.2014.11.016

DO - 10.1016/j.poly.2014.11.016

M3 - Article

AN - SCOPUS:84915758509

SN - 0277-5387

VL - 87

SP - 147

EP - 155

JO - Polyhedron

JF - Polyhedron

ER -

Iron (II) isothiocyanate complexes with substituted pyrazines: Experimental and theoretical views on their electronic structure

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Keywords

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