TY - JOUR

T1 - Zinc complexes with 1-(1H-benzimidazol-1-ylmethyl)-1H-benzotriazole

T2 - the structure, quantum chemical calculations, and luminescence properties

AU - Smirnova, K. S.

AU - Lider, E. V.

AU - Kozlova, S. G.

AU - Sukhikh, T. S.

AU - Kuratieva, N. V.

AU - Pozdniakov, I. P.

AU - Potapov, A. S.

PY - 2020/10/1

Y1 - 2020/10/1

N2 - An organic ligand 1-(1H-benzimidazol-1-ylmethyl)-1H-benzotriazole (bta) and two zinc complexes of the composition [Zn(bta)2Hal2] (Hal = Cl, Br) were synthesized. The crystal structure of the complex [Zn(bta)2Cl2] was determined and its features were discussed. According to X-ray diffraction data, the central atom has a tetrahedral environment composed of two nitrogen atoms from two ligand molecules coordinated in monodentate mode and two terminal chloride ions. Density functional theory (DFT) calculations of the ligand and complex [Zn(bta)2Cl2] were carried out. A study of the luminescence properties of the compounds synthesized suggests that excitation of the zinc complexes gives rise to a dual-band luminescence similar to that of the free ligand. Most probably, the emission originates from π—π* and π—π* intra-ligand transitions.

AB - An organic ligand 1-(1H-benzimidazol-1-ylmethyl)-1H-benzotriazole (bta) and two zinc complexes of the composition [Zn(bta)2Hal2] (Hal = Cl, Br) were synthesized. The crystal structure of the complex [Zn(bta)2Cl2] was determined and its features were discussed. According to X-ray diffraction data, the central atom has a tetrahedral environment composed of two nitrogen atoms from two ligand molecules coordinated in monodentate mode and two terminal chloride ions. Density functional theory (DFT) calculations of the ligand and complex [Zn(bta)2Cl2] were carried out. A study of the luminescence properties of the compounds synthesized suggests that excitation of the zinc complexes gives rise to a dual-band luminescence similar to that of the free ligand. Most probably, the emission originates from π—π* and π—π* intra-ligand transitions.

KW - benzimidazole

KW - benzotriazole

KW - crystal structure

KW - DFT calculations

KW - photoluminescence

KW - zinc(II) complexes

KW - ZN(II) COMPLEXES

KW - CRYSTAL-STRUCTURE

KW - FLEXIBLE BIS(BENZIMIDAZOLE)

KW - PHOTOPHYSICAL PROPERTIES

KW - ANTITUMOR-ACTIVITY

KW - METAL-ORGANIC FRAMEWORKS

KW - ORDER REGULAR APPROXIMATION

KW - BENZIMIDAZOLE

KW - COORDINATION POLYMERS

KW - ELECTRON-DENSITY

UR - http://www.scopus.com/inward/record.url?scp=85094979144&partnerID=8YFLogxK

U2 - 10.1007/s11172-020-2973-6

DO - 10.1007/s11172-020-2973-6

M3 - Article

AN - SCOPUS:85094979144

VL - 69

SP - 1873

EP - 1883

JO - Russian Chemical Bulletin

JF - Russian Chemical Bulletin

SN - 1066-5285

IS - 10

ER -