Anirban Misra

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Eric Clar's ideas concerning "aromatic sextets" are extended to a quantitative format in terms of a polynomial called the "Clar 2-nomial", along with related derivative quantities. The quantification is successfully tested to make correlations with a selection of numerical data, including resonance energies, bond lengths, and NICS ring-aromaticity values.
We have computed and investigated the performance of Minnesota density functionals especially the M05, M06, and M08 suite of complementary density functionals for the prediction of the heat of formations (HOFs) and the ionization potentials (IPs) of various benchmark complexes containing nine different first row transition metals. The eight functionals of(More)
The spin blocker capacity of borazine is investigated. Specifically, meta-B-B, meta-N-N and para-B-N connected borazines are used as spin-blocker couplers comprised of a pair of radicals: two iminonitroxides (IN); IN and tetrathiafulvalene radical cations (TTF); or two TTFs. Density functional theory (DFT) is used to elucidate the spin blocker capacity of(More)
Eric Clar's ideas concerning "aromatic sextets" are extended from closed-shell benzenoids to the case of radical benzenoids, particularly those where the unpaired electrons are largely localized on sites of one "type" (starred or unstarred). A quantitative format in terms of a new Clar polynomial is introduced to make quantitative correlations with a(More)
Magnetization reversal is important for different technological applications. Photoinduced magnetization reversal is easier to implement than conventional reversal methods. Here, we theoretically design and investigate the photomagnetic property of azobenzene based diradical systems, where trans isomers convert into corresponding cis forms upon irradiation(More)
Magnetic anisotropy of a set of octahedral Cr(III) complexes is studied theoretically. The magnetic anisotropy is quantified in terms of zero-field splitting (ZFS) parameter D, which appeared sensitive toward ligand substitution. The increased π-donation capacity of the ligand enhances the magnetic anisotropy of the complexes. The axial π-donor ligand of a(More)
Cyclo-polyphenacenes belt-type compounds are considered here in terms of some simple chemico-graph-theoretic invariants. First the compounds of this group are neatly encoded in an unambiguous way. Then all the isomers in this system are categorized with respect to their "combinatorial curvature", and for the case of the 52 cyclo-hexaphenacenes it is found(More)
An extension of Clar's classical sextet ideas is presented to allow resonance-based weak-pairing long bonds. As the prototypic illustration, the theory is developed in the context of polyacenes, where this extension is needed to properly understand what goes on in this sort of polymer, whose radicality increases with chain length. A quantification of these(More)
We have designed and theoretically studied three different pairs of green fluorescent protein chromophores and their different homologue-based diradicals coupled with imino nitroxides. To begin with, the geometries of all these diradicals have been optimized at high spin (HS) state in the gas phase, in a water medium and in a blood plasma medium. The(More)
The retarded interaction between an electron and a spin-0 nucleus is derived from electrodynamical perturbation theory. The contribution of retardation at order v(2)c(2) mimics the Breit interaction [Phys. Rev. 34, 553 (1929); 36, 388 (1930); 39, 616 (1932)] with the Dirac matrix alpha(2) being replaced by p(2)m(2)c where p(2) is the linear momentum(More)