Electrophilic aromatic substitution (EAS) is one of the most widely researched transforms in
synthetic organic chemistry. Numerous studies have been carried out to provide an …

Different types of noncovalent interactions such as, for example, halogen bond, hydrogen
bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations …

Today's quantum chemistry methods are extremely powerful but rely upon complex
quantities such as the massively multidimensional wavefunction or even the simpler electron …

The performance of an extensive set of density functional theory functionals has been tested
against CCSD (T) and MP2 results, extrapolated to the complete basis set (CBS) limit, for the …

Abstract Representative Lewis acid–Lewis base complexes linked by tetrel, pnicogen,
chalcogen, and halogen bonds have been studied within the quantum theory of atoms in …

A series of ring-shaped molecular complexes formed by H3N, HF and XY (X= Cl, Br and Y=
F, Cl, Br) have been investigated at the MP2/aug-cc-pVTZ level of theory. Their optimized …

In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …

In this work we investigate the nature of the Cl··· N interactions in complexes formed
between substituted ammonium [NH n (X 3-n)(with n= 0, 1, 2, 3 and X=− CH 3,− F] as Lewis …

MP2/aug-cc-pVTZ calculations were carried out for the ZFH3-B complexes (Z= C, Si, Ge, Sn
and Pb; B= C2H2, C2H4, C6H6 and C5H5-; relativistic effects were taken into account for …

A recently published study on halogen bonding in casein kinase 2 (CK2)-inhibitor
complexes claimed that the halogen-bond-corrected PM6 semiempirical method (PM6 …