: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

CO adsorption on small cationic, neutral, and anionic Aun (n=1–6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, the on-top (one-fold coordinated) is found to be the most favorable one, irrespective of the charge state of the cluster. In addition, planar structures are preferred by both the bare and the CO-adsorbed clusters. The adsorption energies of CO on the cationic clusters are generally greater than those on the neutral and anionic complexes, and decrease with size. The adsorption energies on the anions, instead, increase with cluster size and reach a local maximum at Au5CO−, in agreement with recent experiment. The differences in adsorption energies for the different charge states decrease with increasing cluster size.

A Density Functional Study of Carbon Monoxide Adsorption On Small Cationic, Neutral and Anionic Gold Clusters

Synthesis and Photoluminescence Characterization of the Complexes of Samarium Dibenzoylmethanates with 1,10-Phenanthroline Derivatives

Exploration of newly synthesized red luminescent material of samarium for display applications

α-Glucosidase, α-Amylase Inhibition, Kinetics and Docking Studies of Novel (2-Chloro-6-(trifluoromethyl)benzyloxy)arylidene) Based Rhodanine and Rhodanine Acetic Acid Derivatives

Thiazolidine‐4‐one clubbed pyrazoles hybrids: Potent α‐amylase and α‐glucosidase inhibitors with NLO properties

Chemical reactions under mild conditions mediated by localized surface plasmon resonance (LSPR) of metals have been emerged as a functional research field. In the present study, we report an interfacial designing procedure for fabrication of a class of bimetallic hybrid nanomaterials as profoundly active photocatalyst for conversion of para-aminothiophenol (PATP) into 4,4′-dimercaptoazobenzene. For this purpose, core-shell nanostars composed of gold (core) and silver (shell) (Au/Ag NSs) was utilized as both surface-enhanced Raman scattering substrate and plasmon driven catalyst under 532 nm laser excitation. The Au/Ag NSs with sharp tips display excellent surface-enhanced Raman scattering (SERS) efficiency of PATP. Employing the SERS study, it has been found that PATP rapidly convert into its dimerized product DMAB within few seconds by surface photochemical reaction in the Au-Ag heterojunction of core-shell nanostars. Au/Ag NSs with multiple sharp tips exhibit intense LSPR and highly strong electric fields are created at the tips, which enables the generation of hot electrons responsible for the rapid conversion reaction. Such well-designed interfacial bimetallic nanostars could have potential applications in surface enhanced spectroscopy, biosensing, and photoinduced surface catalysis.

Interfacial design of gold/silver core–shell nanostars for plasmon-enhanced photocatalytic coupling of 4-aminothiophenol

Luminescence features of mononuclear Sm(III) complexes with heterocyclic ligands

Mechanistic investigation of RhB photodegradation under low power visible LEDs using a Pd-modified TiO2/Bi2O3 photocatalyst: Experimental and DFT studies

Sangeeta Saini

Papers

Thiazolidine‐4‐one clubbed pyrazoles hybrids: Potent α‐amylase and α‐glucosidase inhibitors with NLO properties

Interfacial design of gold/silver core–shell nanostars for plasmon-enhanced photocatalytic coupling of 4-aminothiophenol

Luminescence features of mononuclear Sm(III) complexes with heterocyclic ligands

Mechanistic investigation of RhB photodegradation under low power visible LEDs using a Pd-modified TiO2/Bi2O3 photocatalyst: Experimental and DFT studies

Arsenic sensing using Al/Fe doped armchair graphene nanoribbons: Theoretical investigations