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Asit K. Chandra
Researcher at North Eastern Hill University
Publications - 82
Citations - 1240
Asit K. Chandra is an academic researcher from North Eastern Hill University. The author has contributed to research in topics: Hydrogen bond & Natural bond orbital. The author has an hindex of 21, co-authored 82 publications receiving 1089 citations.
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Theoretical investigation of atmospheric chemistry of volatile anaesthetic sevoflurane: reactions with the OH radicals and atmospheric fate of the alkoxy radical (CF3)2CHOCHFO: thermal decomposition vs. oxidation
Bhupesh Kumar Mishra,Makroni Lily,Arup Kumar Chakrabartty,Debajyoti Bhattacharjee,Ramesh C. Deka,Asit K. Chandra +5 more
TL;DR: In this article, a theoretical study on the mechanism and kinetics of the gas phase reactions of a volatile anaesthetic compound (CF3)2CHOCH2F (Sevoflurane) with the OH radicals has been carried out using the hybrid HF-density functional M06-2X/6-31+G(d,p) method.
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Use of DFT-based reactivity descriptors for rationalizing radical reactions: A critical analysis
TL;DR: In this paper, the reactivity of different radicals and substrates toward hydrogen abstraction and radical addition reactions has been critically analyzed by using density functional theory based reactivity descriptors, namely, local softness and electronegativity.
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A combined experimental and theoretical study on photoinduced intramolecular charge transfer in trans-ethyl p-(dimethylamino)cinamate
TL;DR: In this article, a three-state model for EDAC in the excited state is proposed, where the locally excited (LE) state converts into the ICT state within 350-100fs.
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Use of DFT-based reactivity descriptors for rationalizing radical addition reactions: applicability and difficulties
Asit K. Chandra,Minh Tho Nguyen +1 more
TL;DR: There is a severe inherent deficiency in the current way of defining the Fukui functions and local softness for radical attack parameters (f(0) and s(0), and a (preliminary) alternative is proposed.
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The C-H and α(C-X) Bond Dissociation Enthalpies of Toluene, C6H5-CH2X (X = F, Cl), and Their Substituted Derivatives: A DFT Study
TL;DR: The homolytic C-H bond dissociation enthalpies (BDEs) of toluene and its para- and meta-substituted derivatives have been estimated by using the (RO)B3LYP/6-311++G(2df,2p)//(U)B 3LYP / 6-311G(d,p) procedure and are found to be in good agreement.