An unanticipated anion-water cluster is assembled by one bromide and three highly-ordered "water tetramers" within the cavity of a receptor, providing a perfect C3 symmetric propeller-shaped bromide-water cluster of [Br(H2O)12]-. © 2012 The Royal Society of Chemistry.

Dillip Kumar Chand

Department Of Chemistry

anion

BROMIDE

tetramer

Water

article

chemical structure

complex formation

Crystallization

Encapsulation

Hydration

Anions

BROMIDES

dimerization

Hydrogen Bonding

Hydrophobic and Hydrophilic Interactions

Models, Molecular

thermogravimetry

Fulltext

IIT Madras is a public technical and research university located in Chennai, Tamil Nadu. Founded in 1959, it is recognised as an Institute of National Importance.

IIT Madras has been ranked as the top engineering institute in India for four years in a row by the National Institutional Ranking Framework of the MHRD

It currently offers undergraduate, postgraduate and research degrees across 16 disciplines in Engineering, Sciences, Humanities and Management. About 596 faculty belonging to science and engineering departments and centres of the Institute are engaged in teaching, research and industrial consultancy.

IIT Madras

Chemical Communications

An intriguing phenomenon of a hitherto unknown type of cavity induced "reductive encapsulation" using Hg(ii) and a homoditopic octaaza cryptand is described. The crystal structure of the complex offers a new type of grid-like polydodecameric water-chloride cluster, {[(H2O) 12(Cl)]1-}n, that renders the highest number of water molecules per chloride reported thus far. This journal is © the Partner Organisations 2014.

CrystEngComm

A two-dimensional polydodecameric water-chloride cluster enfolding (Hg-Cl-Hg)+ concealed cascade cryptate

With the aim of checking whether the O(phenoxo)2O(methoxy) 2 compartment of 3-methoxysalicylaldehyde-diamine ligands can interact with an aquated proton, the work in this investigation presents the syntheses, characterization, crystal structures and diffuse reflectance spectra of the products obtained from the reactions of three mononuclear copper(II) compounds derived from three H2LOMe ligands (H 2LOMe-en, H2LOMe-op and H 2LOMe-hex) with perchloric acid in DMF, MeOH and MeOH-MeCN, where 'en', 'op' and 'hex' in the superscripts of the ligand symbols indicate that the diamine functionality comes from ethylenediamine, o-phenylenediamine and trans-1,2-diaminocyclohexane, respectively. From these reactions, the following six compounds have been isolated: [{Cu IILOMe-en}(Me2NH2)](ClO 4) (1), [{CuIILOMe-op}(Me2NH 2)](ClO4) (2), [{CuIILOMe-hex} (Me2NH2)](ClO4) (3), [{CuIIL OMe-en}2(enH2)](ClO4)2 (4, where enH2 means diprotonated ethylenediamine), [{Cu IILOMe-op}2(opdaH2)](ClO 4)2·2H2O (5, where opdaH2 means diprotonated o-phenylenediamine) and [{CuIIL OMe-hex}(MeOH2)](ClO4) (6). The Me 2NH2+ moiety in 1-3, NH3+ sites in 4 and 5 and MeOH2+ moiety in 6 interact with the O4 compartment by forming bifurcated hydrogen bonds. Interestingly, compound 6 is an unprecedented type of host-guest system. The individual units in 1-6 are self-assembled by non-covalent interactions to generate one, two and three-dimensional self-assemblies. A spectroscopic correlation has been enlightened. © 2014 Elsevier Masson SAS. All rights reserved.

Polyhedron

Surprising difference between two closely similar O(phenoxo) 2O(ether)2 compartments as hosts for an aquated proton and a novel type of host-guest system

In the present communication, we explore a strategy based on using a stochastic technique, namely Simulated Annealing (SA), in conjunction with quantum chemical calculations to arrive at good candidate structures for ion-water clusters. We investigate if our approach is equally suited to handle structures in which the encapsulated ion is cationic (Na+) as well as anionic (Cl-). To critically analyse the quality of structure being generated, we perform spectroscopic and thermochemical studies on these systems and compare our results with the available experimental ones. We conclude that our idea is both computationally cost effective as well as quantitatively accurate in providing good quality structures for these systems. Graphical Abstract: [Figure not available: see fulltext.] Structure of (H2O)6Na+ obtained after Simulated Annealing optimization (using an emperical potential) followed by further optimization at MP2 level of theory © 2013 Springer Science+Business Media New York.

Journal of Cluster Science

Structural and Infra Red Spectroscopic Aspects of Ion-Water Clusters: A Study Based on a Combined Stochastic and Quantum Chemical Approach

Journal of Chemical Theory and Computation

Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors

Angewandte Chemie International Edition

Supramolecular Encapsulation of Tetrahedrally Hydrated Guests in a Tetrahedron Host

Crystal Growth & Design

Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand

Accounts of Chemical Research

Fluoride Ion Recognition by Chelating and Cationic Boranes

Recognition and sensing of fluoride anion

Self-assembly of ordered water tetramers in an encapsulated [Br(H 2O)12]- complex

Journal	Chemical Communications
ISSN	13597345
Open Access	No