Department Of Chemistry

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

World University root node

Reviews in Computational Chemistry, Volume

Density Functional Tight Binding Calculations for Probing Electronic‐Excited States of Large Systems

Journal of Molecular Structure

Synthesis and molecular structure of half-sandwich ruthenium (II) complexes containing pyrazolyl ligands: Solvent induced geometrical change in $\kappa$2-scorpionate supported complex

Nature communications

Single amino acid bionanozyme for environmental remediation

Environmental Science \& Technology

Degradation of Per-and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

Journal of Hazardous Materials

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

An efficient visible light mediated photocatalyst free C-S cross-coupling reaction has been developed for the synthesis of thiochromane derivatives through photoinduced electron transfer (PET). This methodology was further utilized for the synthesis of thiochroman-4-ol through intermolecular three-component cross-coupling reaction. The reaction proceeds via C-S bond formation through EDA complex/thioester cleavage/inter-or intramolecular sulfa-Michael addition followed by aldol reaction sequence. The EDA complex formation between aryl iodides and xanthate has been substantiated using spectroscopic experiments and DFT calculations. © 2021 American Chemical Society.

Organic Letters

Visible Light Mediated Photocatalyst Free C-S Cross Coupling: Domino Synthesis of Thiochromane Derivatives via Photoinduced Electron Transfer

An efficient palladium catalyzed diastereoselective synthesis of 2,2,3-trisubstituted dihydrobenzofurans has been accomplished in good yield as a single diastereomer. The transformation involves in-situ generation of oxonium ylide from 2-hydroxyphenyl substituted enone and diazo compound followed by intramolecular trapping via Michael addition. Successful integration of the developed method with intramolecular aldol condensation afforded potent dibenzofuran derivatives in good yield. © 2021 Elsevier Inc.

Journal of Catalysis

Palladium-catalyzed diastereoselective synthesis of 2,2,3-trisubstituted dihydrobenzofurans via intramolecular trapping of O-ylides with activated alkenes

This paper describes the synthesis of an angular coumarinacene. Its molecular structure by single-crystal X-ray analysis is revealed for the first time, which noted a sandwich-dimeric herringbone arrangement. Its solution reveals visible absorption and bright yellow-orange emission. The pyranone-annulated angular coumarinacene is relatively stable, both thermally and photochemically, when compared to popular acenes. Its alignment of frontier orbital energy levels dictates its possible entry into electronics. © 2021 Wiley-VCH GmbH