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Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni

Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni
Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni

The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S = 1; and (iv) for all [M(L1)2Cl2] and [M(L)2Cl2] complexes, with M = Mn, Co and Ni, the cis-cis-trans and the trans-trans-trans isomers, with the pyridyl groups trans to each other, have the lowest energy.

(1,2,3-Triazol-4-yl)pyridine, Cobalt, DFT, Manganese, Nickel
0022-2860
89-99
Conradie, J.
814b9b0c-ae44-4f35-b80b-4d27bd575030
Conradie, M.M.
b092ff5b-65d6-4bc6-93f7-2819a613ffaa
Tawfiq, K.M.
1b5acc5d-c8a9-4113-9637-a8b91717912f
Al-Jeboori, M.J.
180ff82a-635c-452f-925d-c2034b42765b
Coles, S.J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Wilson, C.
4dd0bd5c-5d1d-4c2b-b2be-220aa3bf4473
Potgieter, J.H.
8b488dff-ad4a-4e84-a6af-ef92949a5464
Conradie, J.
814b9b0c-ae44-4f35-b80b-4d27bd575030
Conradie, M.M.
b092ff5b-65d6-4bc6-93f7-2819a613ffaa
Tawfiq, K.M.
1b5acc5d-c8a9-4113-9637-a8b91717912f
Al-Jeboori, M.J.
180ff82a-635c-452f-925d-c2034b42765b
Coles, S.J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Wilson, C.
4dd0bd5c-5d1d-4c2b-b2be-220aa3bf4473
Potgieter, J.H.
8b488dff-ad4a-4e84-a6af-ef92949a5464

Conradie, J., Conradie, M.M., Tawfiq, K.M., Al-Jeboori, M.J., Coles, S.J., Wilson, C. and Potgieter, J.H. (2018) Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni. Journal of Molecular Structure, 1161, 89-99. (doi:10.1016/j.molstruc.2018.02.036).

Record type: Article

Abstract

The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S = 1; and (iv) for all [M(L1)2Cl2] and [M(L)2Cl2] complexes, with M = Mn, Co and Ni, the cis-cis-trans and the trans-trans-trans isomers, with the pyridyl groups trans to each other, have the lowest energy.

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Accepted/In Press date: 8 February 2018
e-pub ahead of print date: 9 February 2018
Published date: 5 June 2018
Keywords: (1,2,3-Triazol-4-yl)pyridine, Cobalt, DFT, Manganese, Nickel

Identifiers

Local EPrints ID: 420706
URI: https://eprints.soton.ac.uk/id/eprint/420706
ISSN: 0022-2860
PURE UUID: a9100424-fed2-45ce-9e27-3d689ff65ec4
ORCID for S.J. Coles: ORCID iD orcid.org/0000-0001-8414-9272

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Date deposited: 11 May 2018 16:30
Last modified: 11 May 2018 16:30

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Contributors

Author: J. Conradie
Author: M.M. Conradie
Author: K.M. Tawfiq
Author: M.J. Al-Jeboori
Author: S.J. Coles ORCID iD
Author: C. Wilson
Author: J.H. Potgieter

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