Record Details

Structural comparisons of the species of recognition of Ni2+, Cu2+, Zn2+, Cd2+, Hg2+ and Ag+ with 1,3-di-conjugates of calix[4]arene by DFT computations

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Structural comparisons of the species of recognition of Ni2+, Cu2+, Zn2+, Cd2+, Hg2+ and Ag+ with 1,3-di-conjugates of calix[4]arene by DFT computations
 
Creator RAMANUJAM, B
CHINTA, JP
RAO, CP
 
Subject Density functional calculations
Calix[4]arene conjugates
Macromolecules
Species of recognition
Coordination core
Computational modelling
MOLECULAR-ORBITAL METHODS
AB-INITIO PSEUDOPOTENTIALS
VALENCE BASIS-SETS
ENERGY-ADJUSTED PSEUDOPOTENTIALS
EFFECTIVE CORE POTENTIALS
MAIN-GROUP ELEMENTS
EXTENDED BASIS-SETS
COMPACT EFFECTIVE POTENTIALS
RARE-EARTH-ELEMENTS
EXPONENT BASIS-SETS
 
Description Calixarenes are versatile macromolecular systems, which would exhibit better host-guest chemistry upon appropriate derivatization. Our group has been involved in the synthesis of a variety of calix[4]arene conjugates, which were found to selectively recognize metal ions. Though such recognitions have been demonstrated, based on different experimental studies, the qualitative and semi-quantitative understanding of the coordination aspects are still lacking owing to the non-availability of the crystal structures of the species of recognition. Hence, in order to understand the coordination chemistry of the interactions between the host calix[4]arene receptor and the guest metal ion species, computational modelling studies have been carried out. In this regard, five conjugates of calix[4]arene, which are 1,3-di-O-derivised at the lower-rim and appended over an amide as well as Schiff base linker have been studied. The computational modelling studies have been carried out at the level of density functional theory to yield coordination geometries, which are intune with the experimental observations and comparable to those reported in the literature in the case of similar receptor systems. The species of recognition obtained with the metal ions are found to have some structural resemblances with the metal sites present in metalloproteins. The modelling studies and the coordination geometries are discussed in this article.
 
Publisher NATL INST SCIENCE COMMUNICATION-NISCAIR
 
Date 2014-10-15T12:12:36Z
2014-10-15T12:12:36Z
2012
 
Type Article
 
Identifier INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 51(1-2)130-144
http://dspace.library.iitb.ac.in/jspui/handle/100/14874
 
Language en