Debashree Manna

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Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlated methods has been investigated in detail, both with and without counterpoise corrections. For the MP2 and(More)
The complexes [M{SeC4H(Me-4,6)2N2}]6 (M = Cu (1), Ag (2)) and [Au{SeC4H(Me-4,6)2N2}(PEt3)] (3) have been prepared and characterized by elemental analyses, UV-vis, NMR ((1)H, (13)C, (77)Se) spectroscopy and single crystal X-ray diffraction. The crystal structures of [Cu{SeC4H(Me-4,6)2N2}]6·H2O (1·H2O), [Ag{SeC4H(Me-4,6)2N2}]6·6MeOH·H2O (2·6MeOH·H2O) and(More)
The existence of new interesting insertion compounds, HNgCS(+) (Ng = He-Xe), have been predicted theoretically through insertion of a noble gas atom into the thioformyl cation, HCS(+). Second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and coupled-cluster theory (CCSD(T)) based techniques have been used to explore the(More)
In this work we have predicted novel rare gas containing cationic molecules, XRgCO(+) (X = F, Cl and Rg = Ar, Kr, Xe) using ab initio quantum chemical methods. Detail structural, stability, vibrational frequency, and charge distribution values are reported using density functional theory, second-order Møller-Plesset perturbation theory, and coupled-cluster(More)
The conventional concept of selective complexation of actinides with soft donor ligands (either S or N donor) has been modified here through exploiting the concept, "intra-ligand synergism", where a hard donor atom, such as oxygen preferentially binds to trivalent actinides [An(iii)] as compared to the valence iso-electronic trivalent lanthanides [Ln(iii)](More)
A possibility of existence of new species through insertion of a rare gas atom in hydronium ion resulting into HRgOH2(+) cation (Rg = He, Ar, Kr, and Xe) has been explored by using various ab initio quantum chemical techniques. Structure, harmonic vibrational frequencies, stability, and charge distribution of HRgOH2(+) species as obtained using density(More)
Discovery of the HArF molecule associated with H-Ar covalent bonding [Nature, 2000, 406, 874-876] has revolutionized the field of noble gas chemistry. In general, this class of noble gas compound involving conventional chemical bonds exists as closed-shell species in a singlet electronic state. For the first time, in a bid to predict neutral noble gas(More)
The existence of rare-gas-containing hydride ions of boron (HRgBF(+)) has been predicted by using ab initio quantum chemical methods. The HRgBF(+) ions are obtained by inserting a rare gas (Rg) atom in between the H and B atoms of a HBF(+) ion, and the geometries are optimized for minima as well as transition states using second-order Møller-Plesset(More)
A new benchmark study has been performed for six isomers of C20 and four isomers of C24 using explicitly correlated methods, together with coupled cluster theory with large basis sets and DFT with advanced functionals. The relative energy trends obtained are extremely sensitive to the methods used. Combining our best CCSD(T)-MP2 difference with our best MP2(More)
We have investigated the complexation behavior of preorganized 1,10-phenanthroline-2,9-dicarboxylic acid (PDA) based ligands with trivalent lanthanides and actinides using density functional theory with various GGA type exchange-correlation functionals and different basis sets. New ligands have been designed from PDA through functionalization with soft(More)