The Cover Feature shows the Ag⋅⋅⋅Ag interactions in various small phosphine silver(I) thiolate clusters. argentophilic contacts can be either attractive or repulsive as a function of electronic and geometric environment silver centers, which is turn modulated by ligand effects. real space electron density (QTAIM NCI-index) energy decomposition (IQA) analyses deliver insights into these Our inve...

We used the recently introduced stress tensor trajectory Uσ space construction within framework of next-generation quantum theory atoms in molecules (NG-QTAIM) for a chirality investigation alanine when subjected to non-structurally distorting electric field. The resultant sliding axial-bond critical point (BCP) responded significantly, up twice as much, presence applied field comparison its ab...

Hydrogen and halogen bonds are compared on the basis of ab initio calculations performed for complexes linked through these interactions. The Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbitals (NBO) method are applied for a deeper understanding of the nature of interactions. Both interactions are ruled by the same effects of hyperconjugation and rehybridization. In gener...

The complexes formed between three molecules where the diboryl units (HBH2BH) replace C2H2 moiety in benzene (B6H12, C2B4H10, and C4B2H8) 10 anions (H−, F−, Cl−, Br−, OH−, CCH−, CH3−, CN−, N3−, CNO−) have been studied using MP2 computational methods with complete basis set (CBS) extrapolation scheme. stability of for a given anion increases number diborane molecules, these energy values are cor...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

The computational insights illustrate the intramolecular hydrogen bonding/stability versus aromaticity analyses of a variety several sets multi-substituted OH/SH benzenes using quantifying approaches (NICS, HOMA, PDI, and AIBIC for aromaticity) (Relative Energy, HOMO-LUMO gap, QTAIM, HBSBIC stability/hydrogen bond strength) in framework density function theory (DFT) approach ab initio calculati...