Long-term storage and stability of DNA is paramount importance in biomedical applications. Ever since the emergence ionic liquids (ILs) as alternate green solvents to aqueous organic solvents, their exploration for extraction application need conscientious understanding binding characteristics molecular interactions between IL DNA. Choline amino acid ILs (CAAILs) this regard seem be promising due non-cytotoxic, completely biobased environment-friendly nature. To unravel key factors strength...

The demand for long-term storage and stability of proteins has increased substantially in the pharmaceutical industries, yet sensitivity toward environment become a cardinal task researchers. To deal with this, we have selected multifunctional enzyme Cytochrome-c (Cyt-c) involved many chemical biochemical reactions as model protein, which is very sensitive loses structural integrity on exposure to environment. remarkable features ionic liquids (ILs) entitled them alternatives aqueous organic...

Hydrogen bonding (H-bonding) without lone pair(s) of electrons and π-electrons is a concept developed 2–3 years ago. H-bonds involving less electronegative tetrahedral carbon are beyond the classical H-bonds. Herein, we present first report on with tetravalent carbons in proteins. A special arrangement needed to increase negative charge density around sp3-hybridized atom. Therefore, elements such as As Mg, when bonded sp3-C, enable C-atoms H-bond acceptors. Careful protein structure analysis...

Abstract The deshielding or downfield 13 C NMR chemical shift of amide carbonyl carbon upon H‐bonding is a widely observed phenomenon. This commonly used as spectroscopic ruler for H‐bonding. However, the very first observation an upfield thiocarbonyl in thioamides encouraged us to explore physical origin reversal shielding. Careful analysis shows that sulfur and selenium‐centered H‐bonds (S/SeCHBs) induce shielding effect on C=S(Se) while changing from amides selenoamides. In addition,...

The significance of dispersion contribution in the formation strong hydrogen bonds (H-bonds) can no more be ignored. It was illustrated that less electronegative and electropositive H-bond acceptors such as S, Se, Te are also capable forming N–H···Y H-bonds, mostly due to high polarizabilities acceptor atoms. Herein, for first time, we report evidence nonconventional M-H···Y H-bonds between metal hydrides (M-H, M = Mn, Fe, Co) chalcogen (Y O, or Se). nature strength unusual were revealed by...

In contrast to the conventional and non-conventional non-covalent interactions (NCIs) such as hydrogen bond carbon bond, a bidirectional NCI without π- and/or lone pair(s) of electrons has never been reckoned until present report, which confirms that this type can be possible with involvement mostly σ-electrons. This newly discovered coined carbo-hydrogen (CH-bond) based on its resemblances both (C-bond) (H-bond) or Ci:::H interaction. A detailed crystal structure analysis...

Unique reactivity of diphenylacetylene has been uncovered through weak chelation-assisted cobalt-catalyzed regioselective C(4)–H activation 3-pivolyl indole. α-Hydroxy ketone and α,β-unsaturated derivatives have synthesized in good yields from indole alkynes. Notably, the C(4)–H-functionalized product was obtained with high stereo- regioselectivity simply by changing coupling partner symmetrical alkynes to unsymmetrical aromatic-aliphatic Most importantly, trifluoroethanol acts as a sole...

Anions are involved in many important processes, which has led to growing interest designing new molecules bind them effectively. Squaramides have gained considerable attention as effective anion receptors due their dual hydrogen bond donor capability. Combining squaramide with biomolecules is a promising approach for and developing biomimetic anions enhanced H-bonding abilities, particularly functional versatility. The present study explores the mechanism of interaction H2PO4- HSO4- three...

The low affinity of nonpolar groups for water gave birth to one the significant supramolecular forces known as hydrophobic interaction early 1937. While precise origins this phenomenon remain debated, role London dispersion in stabilizing complexes is well-established. This article presents a comprehensive investigation nature and strength CH3•••H3C (methyl-methyl) interactions within amino acid residues proteins, employing combination quantum mechanical calculations custom Python code....

NMR spectroscopy combined with MD simulation and electronic structure calculations enabled us to quantify the energetics of intermolecular n → π* interaction carbon-bonding (n σ* interaction) in solution.

Hydrogen bonding (H-bonding) with heavier chalcogens such as polonium and tellurium is almost unexplored owing to their lower electronegativities, providing us an opportunity delve into the uncharted territory of X-H⋯Po/Te H-bonds (X-H, X = O, N, C). Employing high-level quantum mechanical calculations that include dispersion correction relativistic effect considering dimethyl (Me2Po) model H-bond donor, we have provided evidence X-H⋯Po for first time. The energies can be much 30 kJ mol-1,...

Tetra(thiocyanato)corrolato-Ag(III) complexes presented here constitute a new class of metallo-corrole complexes. The spectroscopic properties these are quite unusual and interesting. For example, the absorption spectra β-substituted corrolato-Ag(III) very different from those β-unsubstituted derivatives. Single-crystal XRD analysis representative tetra(thiocyanato)corrolato-Ag(III) derivative reveals C-H···Ag interactions. interactions rarely demonstrated in crystal lattice discrete...

Abstract The deshielding or downfield 13 C NMR chemical shift of amide carbonyl carbon upon H‐bonding is a widely observed phenomenon. This commonly used as spectroscopic ruler for H‐bonding. However, the very first observation an upfield thiocarbonyl in thioamides encouraged us to explore physical origin reversal shielding. Careful analysis shows that sulfur and selenium‐centered H‐bonds (S/SeCHBs) induce shielding effect on C=S(Se) while changing from amides selenoamides. In addition,...

Herein, organocatalytically achieved polarity reversal of cationic bromine is presented. The proven bromocation source N-bromosuccinimide (NBS) was converted to a superior bromoanion reagent by H/Br exchange with secondary amine, substantiated spectroscopic and computational evidence. concept has further been used in successfully accelerated organocatalyzed dibromination olefins non-hazardous, commercially viable process wide range substrate scope. reactivity key entities observed through...

Herein, the reversal of polarity cationic bromine, organocatalytically, is presented. NBS, a proven bromocation source was converted to superior bromoanion reagent by H/Br exchange with secondary amine, substantiated spectroscopic and computational evidences. The concept has further been used in successful accelerated organocatalyzed dibromination olefins, non-hazardous, commercially viable process wide substrate scope. reactivity key entities observed through NMR kinetics reaction...

The current coronavirus (CoV) disease-19 pandemic has taken the entire world to hell and back. While we are more focused on containment of this virus from further spreading, there certain imperceptible challenges which gradually raging upfront affect overall child health. If they not understood appropriately overtime, it can result into deleterious sequels in near future. tangible effects viral also deserve similar attention alongside exploring pathophysiology medical illnesses caused by...