INORGANIC AND THEORETICAL CHEMISTRY SECTION, CSIR-NIIST

Recent Highlights

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Anion Receptors Based on Highly Fluorinated Aromatic Scaffolds: Mono-, di-, and tri-pentafluorobenzyl-substituted hexafluorobenzene (HFB) scaffolds are proposed as promising receptors for molecules of chemical, biological, and environmental relevance
J. Phys. Chem. A, 2014, 118 (24), pp 43154324
DOI: 10.1021/jp5019422

A Molecular Electrostatic Potential (MESP) Analysis of Hydrogen, Halogen, and Dihydrogen Bonds : These bonds in weak, medium and strong regimes (<1 to 60 kcal/mol) have been investigated for several intermolecular donoracceptor (D-A) complexes. The MESP features provided a clear evidence for the formation of these bonds and defined them as electron donor-acceptor interactions.
J. Phys. Chem. A, 2014, 118 (9), pp 16971705
DOI: 10.1021/jp4115699

Cooperativity and Cluster Growth Patterns in Acetonitrile: A DFT Study:This study using M06L method investigated cyclic, ladder-type, stacked, cross-stacked, and mixed cluster patterns. Total interaction energy (Eint ) and interaction energy per monomer (Em ) showed maximum stability and cooperativity in stacked clusters followed by cross- stacked ones. The existence of a third crystal pattern for acetonitrile is predicted.
Journal of Computational Chemistry 2014, 35, 910922
DOI: 10.1002/jcc.23575

Latest News

Dr Cherumuttathu H Suresh

Principal Scientist And head
Inorganic And Theoretical
Chemistry Section
CSTD,CSIR-NIIST
Industrial Estate (P.O),
Pappanamcode
Trivandrum 695019, Kerala
Phone: +91-471-2515472, 2535506
Fax: +91-471-2491712
e-mail: sureshch@gmail.com
sureshch@csrrltrd.ren.nic.in

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