Structural characterization and some coordinational aspects of tetrathiacalix[4]arenes functionalized by hydrazide groups

被引：8

作者：

Podyachev, Sergey N. ^{[1
]}

Gubaidullin, Aidar T. ^{[1
]}

Syakaev, Victor V. ^{[1
]}

Sudakova, Svetlana N. ^{[1
]}

Masliy, Aleksey N. ^{[2
]}

Saifina, Alina F. ^{[1
]}

Burmakina, Nadezda E. ^{[2
]}

Kuznetsov, Andrey M. ^{[2
]}

Shagidullin, Roald R. ^{[1
]}

Avvakumova, Ludmila V. ^{[1
]}

Konovalov, Alexander I. ^{[1
]}

机构：

[1] Russian Acad Sci, Kazan Sci Ctr, AE Arbuzov Organ & Phys Chem Inst, Kazan 420088, Russia

[2] Kazan State Technol Univ, Kazan 420015, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 967卷 / 1-3期

基金：

俄罗斯基础研究基金会;

关键词：

Calix[4]arene; Hydrazide; Crystal structure; Conformation; Complexation; DFT studies; ACETYLHYDRAZIDE GROUPS; 4-TERT-BUTYLPHENOXYACETYLHYDRAZONES; CONFORMATION; RECEPTOR;

D O I：

10.1016/j.molstruc.2009.12.042

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural peculiarities of tetrathiacalix[4]arenes with acetylhydrazide substitutes in cone and 1,3-alternate conformations have been determined by means of X-ray analysis, IR and NMR spectroscopy. The structural and molecular modeling data were used in the interpretation of binding properties of calix[4]arene tetrahydrazides. The quantum-chemical calculations at the DFT level using the PBE exchange-correlation functional were performed for the complexation of 1,3-alternate conformer of tetrathiacalix[4]arene with Ag+ ion. It was shown that the removal of tert-butyl groups from tert-butyltetrathiacalix[4]arene platform facilitates a bis-ligand coordination of the metal ion and leads to a remarkable increase of Ag+ extraction efficiency. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：72 / 79

页数：8