|
NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.51A [2012] >
IJC-A Vol.51A(01-02) [January-February 2012] >
| 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 |
| Authors: | Ramanujam, Balaji
Chinta, Jugun Prakash
Rao, Chebrolu P |
| Keywords: | Density functional calculations
Calix[4]arene conjugates
Macromolecules
Species of recognition
Coordination core
Computational modelling |
| Issue Date: | Jan-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | 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.
|
| Page(s): | 130-144 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.51A(01-02) [January-February 2012]
|
|
