A detailed theoretical investigation of the charge transport mechanism in poly(4-vinyl-imidazole) (P4VI), the parent polymer of a series of N-heterocyclic-based membranes used as an electrolyte in proton exchange membrane fuel cells, is presented. In particular, Density Functional Theory (DFT) results obtained for small model systems (protonated imidazole dimers and trimers) suggest that the co...

The binding of Cu(II) by histidine in 1: 2 molar ratio has been investigated. The theoretical number of hydrogen ions displaced from each mole of bound llgand at several pH values was calculated considering all the possible interactions between Cu(II) and histidine involving (a) amino and carboxyl, (b) amino and imidazole, (c) imldazole and carboxyl, and (d) amino, imidazole, and carboxyl group...

We simulated structural and dynamical properties of imidazoles tethered to aliphatic backbones to determine how chain length influences the competition between extended hydrogen-bond networks and imidazole reorientation dynamics. We performed molecular dynamics simulations on hypothetical solids using the GAFF Amber force field over the temperature range 300-800 K, for chain lengths varying fro...

Introduction: Imidazole is an entity which is being synthesized in many of its derivative form from past few years; the entity is major source of interest for many of medicinal chemist to explore its various pharmacological potentials. In present article we review the chemistry of imidazole and its pharmacological actions as antihelmintics, anticancer, antifungal and anti-inflammatory agent by ...

A catalytic method involving carbenoid insertion onto dihydroimidazoles is reported for the generation of dihydroimidazolium ylides, and their subsequent diastereoselective cycloaddition to form pyrrolo[1,2-a]imidazoles © 2009 Elsevier Science. All rights reserved ———

Substituted 3H-pyrrolo[2,3-d]pyrimidin-2(7H)-one nucleoside analogues have been synthesised from 5-alkynyl-uridine derivatives, incorporated into triplex forming oligonucleotides (TFOs) and found to selectively bind CG inversions with enhanced affinity compared to T.

An efficient approach for the synthesis of pyrrolo[3,2-c]quinolines (the core nucleus of the natural product martinellic acid) from protected 2-alkynylanilines via the regioselective formation of pyrroles followed by Heck and intramolecular Michael addition has been described.

A novel and synthetically efficient Cu(II) catalyzed oxidation-dipolar cycloaddition-aromatization cascade reaction has been developed for a "one-pot" synthesis of biologically important pyrrolo [2, 1-a] isoquinolines.