Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …

Recently, Baird (anti) aromaticity has been referred to as a description of excited-state (anti)
aromaticity. With the term of Baird's rule, recent studies have intensively verified that the …

Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …

36 halogen-bonded complexes YX⋯ ARm (X: F, Cl, Br; Y: donor group; ARm acceptor
group) have been investigated at the CCSD (T)/aug-cc-pVTZ level of theory. Binding …

For the first time, nonclassical hydrogen (H)-bonding involving a B–H··· π interaction is
described utilizing both quantum chemical predictions and experimental realization. In the …

The intrinsic bond strength of C2 in its 1Σg+ ground state is determined from its stretching
force constant utilizing MR‐CISD+ Q (8, 8), MR‐AQCC (8, 8), and single‐determinant …

A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic,
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …

A set of 35 representative neutral and charged tetrel complexes was investigated with the
objective of finding the factors that influence the strength of tetrel bonding involving single …