In the preceding article, Bickelhaupt and Baerends [1] present arguments and numerical
calculations in support of the concept (still all too pervasive [2] in organic chemistry …

The chemical bonds in the diatomic molecules Li2–F2 and Na2–Cl2 at different bond
lengths have been analyzed by the energy decomposition analysis (EDA) method using …

The basic principles of the energy decomposition analysis (EDA) and its combination with
the natural orbital for chemical valence (EDA‐NOCV) method are discussed. It is shown that …

It is well-known that kinked phenacenes are more stable than their isomeric linear acenes,
the archetypal example being phenanthrene that is more stable than anthracene by about 4 …

A fundamental and ubiquitous phenomenon in chemistry is the contraction of both C− H and
C− C bonds as the carbon atoms involved vary, in s–p hybridization, along sp3 to sp2 to sp …

Why is silicon hypervalent and carbon not? Or why is [Cl CH3 Cl]− labile with a tendency
to localize one of its axial C Cl bonds and to largely break the other one, while the …

Geometry is one of the primary and most direct indicators of aromaticity and antiaromaticity:
a regular structure with delocalized double bonds (eg, benzene) is symptomatic of …

One-electron oxidation of known (t Bu 3 P) 2 M (1, M= Pd; 2, M= Pt) with [Ph 3 C][HCB 11 Cl
11] leads to two-coordinate, monovalent cations of the formula [(t Bu 3 P) 2 M][HCB 11 Cl …

The geometries and bond dissociation energies of the main group complexes X3B− NX3,
X3B− PX3, X3Al− NX3, and X3Al− PX3 (X= H, Me, Cl) and the transition metal complexes …

The kinetic competition of sulfur and nitrogen nucleophiles L in the substitution reactions of
cisplatin derivatives, cis-[PtII (NH3) 2 (X)(OH2)] n++ L→ cis-[PtII (NH3) 2 (X)(L)] m++ H2O …