Amino-functionalized mesoporous silica of different pore sizes and pore system dimensionalities is used as a host material for the inclusion of fluorescein (non-covalent host-guest interaction) and fluorescein isothiocyanate (covalent host-guest interaction). The parameters determining the achievable guest loading depend on the type of host-guest interaction. For covalent interaction, the loadi...

This perspective describes the current status of a recently discovered non-covalent interaction named as the n → π* interaction, which is very weak and counterintuitive in nature. In this review, we have provided a brief overview of the widespread presence of this interaction in biomacromolecules, small biomolecules and materials, as well as the physical nature of this interaction explored usin...

In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

Conformationally-constrained molecules that selectively recognise the surfaces of proteins have the potential to direct the path of protein folding. Such molecules are of therapeutic interest because the misfolding of proteins, especially that which results in fibrillation and aggregation, is strongly correlated with numerous diseases. Here we report the novel use of S···O interactions as a con...

Our network is constructed by assigning edges between atoms which interact covalently and non-covalently. Each edge is weighted with weight given by the strength of the interaction between the two atoms it joins. Covalent bond strengths are obtained from tables assuming standard bond lengths. We include three types of non-covalent interactions: hydrophic interactions, hydrogen bonds, and electr...