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The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole. / Sukhikh, T. S.; Komarov, V. Yu; Konchenko, S. N. и др.

в: Polyhedron, Том 139, 08.01.2018, стр. 33-43.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Sukhikh, TS, Komarov, VY, Konchenko, SN & Benassi, E 2018, 'The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole', Polyhedron, Том. 139, стр. 33-43. https://doi.org/10.1016/j.poly.2017.09.048

APA

Sukhikh, T. S., Komarov, V. Y., Konchenko, S. N., & Benassi, E. (2018). The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole. Polyhedron, 139, 33-43. https://doi.org/10.1016/j.poly.2017.09.048

Vancouver

Sukhikh TS, Komarov VY, Konchenko SN, Benassi E. The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole. Polyhedron. 2018 янв. 8;139:33-43. doi: 10.1016/j.poly.2017.09.048

Author

Sukhikh, T. S. ; Komarov, V. Yu ; Konchenko, S. N. и др. / The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole. в: Polyhedron. 2018 ; Том 139. стр. 33-43.

BibTeX

@article{fc35ac0997dd473cb772027cfc4b8631,
title = "The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole",
abstract = "4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate ligand. The computational description is consistent with the analysis of experimental crystal structures of the coordination compounds described earlier and of two new complexes viz. [ZnL(H2O)Cl2] and [CdL2(H2O)2(NO3)2]. Possible coordination types of L are discussed by means of rotational hindrance of NH2 group, relative thermodynamic stability of the complexes and intramolecular interaction analysis. On the basis of our findings, molecular structure – spectral properties relationships of the complexes are revealed. The results obtained for L are compared with those obtained for 8-aminoquinoline, which is structurally similar to L and is known to form a number of metal complexes.",
keywords = "Absorption and emission spectra, Coordination compound, Crystal structure, Noncovalent interaction, Quantum chemical calculations, STORAGE, COMPLEXES, HOST, BENZOTHIADIAZOLE, ATOMS, BASIS-SETS, VALENCE, MP2 ENERGY",
author = "Sukhikh, {T. S.} and Komarov, {V. Yu} and Konchenko, {S. N.} and E. Benassi",
note = "Publisher Copyright: {\textcopyright} 2017 Elsevier Ltd",
year = "2018",
month = jan,
day = "8",
doi = "10.1016/j.poly.2017.09.048",
language = "English",
volume = "139",
pages = "33--43",
journal = "Polyhedron",
issn = "0277-5387",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole

AU - Sukhikh, T. S.

AU - Komarov, V. Yu

AU - Konchenko, S. N.

AU - Benassi, E.

N1 - Publisher Copyright: © 2017 Elsevier Ltd

PY - 2018/1/8

Y1 - 2018/1/8

N2 - 4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate ligand. The computational description is consistent with the analysis of experimental crystal structures of the coordination compounds described earlier and of two new complexes viz. [ZnL(H2O)Cl2] and [CdL2(H2O)2(NO3)2]. Possible coordination types of L are discussed by means of rotational hindrance of NH2 group, relative thermodynamic stability of the complexes and intramolecular interaction analysis. On the basis of our findings, molecular structure – spectral properties relationships of the complexes are revealed. The results obtained for L are compared with those obtained for 8-aminoquinoline, which is structurally similar to L and is known to form a number of metal complexes.

AB - 4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate ligand. The computational description is consistent with the analysis of experimental crystal structures of the coordination compounds described earlier and of two new complexes viz. [ZnL(H2O)Cl2] and [CdL2(H2O)2(NO3)2]. Possible coordination types of L are discussed by means of rotational hindrance of NH2 group, relative thermodynamic stability of the complexes and intramolecular interaction analysis. On the basis of our findings, molecular structure – spectral properties relationships of the complexes are revealed. The results obtained for L are compared with those obtained for 8-aminoquinoline, which is structurally similar to L and is known to form a number of metal complexes.

KW - Absorption and emission spectra

KW - Coordination compound

KW - Crystal structure

KW - Noncovalent interaction

KW - Quantum chemical calculations

KW - STORAGE

KW - COMPLEXES

KW - HOST

KW - BENZOTHIADIAZOLE

KW - ATOMS

KW - BASIS-SETS

KW - VALENCE

KW - MP2 ENERGY

UR - http://www.scopus.com/inward/record.url?scp=85031908589&partnerID=8YFLogxK

U2 - 10.1016/j.poly.2017.09.048

DO - 10.1016/j.poly.2017.09.048

M3 - Article

AN - SCOPUS:85031908589

VL - 139

SP - 33

EP - 43

JO - Polyhedron

JF - Polyhedron

SN - 0277-5387

ER -

ID: 9273809