The current section presents an overview of the fundamental aspects of thiocarbonyl
compounds, such as thioaldehydes and thioketones. Firstly, a theoretical approach and a …

Ab initio calculations were performed to determine the sensing behavior of g-C3N4 and Li
metal-doped g-C3N4 (Li/g-C3N4) quantum dots toward toxic compounds acetamide (AA) …

The nature of interactions between the neutral, charged and substituted cubane, within
cucurbituril host were analyzed employing the dispersion corrected density functional …

In contrast to the conventional and non-conventional non-covalent interactions (NCIs) such
as hydrogen bond and carbon bond, a bidirectional NCI without π-and/or lone pair (s) of …

The possibility that the intramolecular Tr⋯ S triel bond is strengthened by resonance is
examined by quantum chemical calculations within the planar five-membered ring of TrH2 …

In this study, the ability of decorated phosphorene with Alkali metals to absorb H 2 was
investigated using density functional theory dispersion corrected calculations and ab initio …

ABSTRACT The 4, 7-dibromo-5, 6-dinitro-2, 1, 3-benzothiadiazole (DDBT) crystal has two
polymorphic forms, where the close contacts between two electronegative atoms are …

A 500 MHz NMR study of the reaction between 1-tetralone oxime and PdCl42− in CD3OD
shows resonances attributable to a potential agostic intermediate prior to the formation of the …

Structures and properties were obtained by density functional calculations for the complexes
[RhCl (CO) 2 (L)](L= isoquinoline ligands) containing close Rh···· H separations. Electrostatic …

Dihydrogen bond (DHB) interaction that exists in ammoniated metal borohydride systems is
recognized as an effective intermediate step involved in the evolution of H 2 molecules …