Shamoon Ahmad Siddiqui

First principle study of the interaction of elemental Hg with small neutral, anionic and cationic Pdn (n = 1‒6) clusters

AbstractDensity functional theory (DFT)-based calculations have been performed so as to study the interaction of elemental mercury (Hg) with small neutral, cationic and anionic palladium clusters (Pdn,

Quantum chemical investigations of AlN-doped C60 for use as a nano-biosensor in detection of mispairing between DNA bases

n = \text{1--6}

Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Aun (n = 1–6) clusters

). Results of these calculations clearly indicate that frontier molecular orbital (FMO) theory is a useful method to predict the selectivity of Hg adsorption. Binding energies of Hg on cationic Pdn clusters are generally found to be greater than those on neutral and anionic clusters. Results of natural bond orbital (NBO) analysis show that the flow of electrons in the neutral and charged complexes is mainly due to s orbitals of Hg. NBO analysis also indicates that, in most of the cases, the binding energies of Hg with Pdn clusters are directly proportional to charge transfer, i.e., greater the charge transfer, higher is the binding energy. Graphical AbstractIt is found that size and charged state of Palladium cluster significantly affect the adsorption of Hg. NBO analysis indicates that the flow of electrons in the neutral and charged complexes is mainly due to the s orbitals of Hg.

Quantum chemical study of IrFn (n = 1–7) clusters: An investigation of superhalogen properties

Quantum chemical calculations were carried out to study the electronic structure and stability of adenine–thymine and the rare tautomer of adenine–thymine base pairs along with their Cu2+ complexes and their interactions with AlN-modified fullerene (C58AlN) using Density Functional Theory (B3LYP method). Since, these two forms of base pairs and their Cu2+ complexes have almost similar electronic structures, their chemical differentiation is an extremely difficult task. In this investigation, we have observed that AlN-doped C60 could be used as a potentially viable nanoscale sensor to detect these two base pairs as well as their Cu2+ complexes.