Crystal and molecular structure and electronic structure of a copper(II) complex with 10-(1-phthalazinylazo)-9-phenanthrol (HL) [Cu2(L) 2(H2O)4](ClO4)2

The [Cu2(L)2(H2O)4](ClO 4)2 compound (I) have been synthesized by the reaction of 10-(1-phthalazinylazo)-9-phenanthrol (HL) with tetraamminecopper(II) perchlorate, and its crystal and molecular structure has been determined by X-ray crystallography. The L anion acts as a tridentate chelating ligand and is coordinated to the Cu atom through the O(1) atoms of the phenanthrenequinone moiety, the N(1) atom of the phthalazinyl moiety, and the N(3) atom of the azo group to form two five-membered chelate rings. The coordination polyhedron of each Cu(1,2) atom is completed to a prolate tetragonal (4 + 1) pyramid by two water molecules with the O(2)(H2O) atom in the axial position. The molecular and electronic structures of the HL molecule and [Cu(L)(H 2O)2]+ ion have been determined by the density functional theory method. The results of quantum-chemical calculation are shown to fit well to the values found by X-ray crystallography. © 2013 Pleiades Publishing, Ltd.

Авторы
Linko R.V. 1 , Sokol V.I.2 , Polyanskaya N.A. 1 , Ryabov M.A. 1 , Strashnov P.V. 3 , Davydov V.V. 1 , Sergienko V.S.2
Редакторы
-
Издательство
IAPC Nauka/Interperiodica
Номер выпуска
12
Язык
Английский
Страницы
1457-1464
Статус
Опубликовано
Подразделение
-
Номер
-
Том
58
Год
2013
Организации
  • 1 Peoples's Friendship University of Russia, ul. Miklukho-Maklaya 6, Moscow 117198, Russian Federation
  • 2 Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow 119991, Russian Federation
  • 3 Enikolopov Institute of Synthetic Polymer Materials, Russian Academy of Sciences, Profsoyuznaya ul. 70, Moscow 117393, Russian Federation
Ключевые слова
Atoms; Chelation; Crystal structure; Density functional theory; Electronic structure; Inorganic compounds; Molecular structure; Molecules; O rings; Quantum chemistry; Self assembly; X ray crystallography; X rays; Chelating ligands; Coordination polyhedra; Copper complexes; Crystal and molecular structure; Density functional theory methods; Five-membered chelate ring; Phenanthrenequinone; Quantum chemical calculations; Copper compounds
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/2180/