Search
Search Results
-
Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT
A series of coinage metalated benzenes formulated as C 6 H 6-n M n (M = Cu, Ag, Au, n = 1–5) were investigated by means of density functional theory (DFT)...
-
Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations
It is shown that the quantum mechanical theory of static magnetic properties can be reformulated in terms of electronic current densities induced by...
-
Topological models of magnetic field induced current density field in small molecules
Three-dimensional models of the quantum mechanical current density induced in the electrons of LiH, BeH 2 , and CO 2 molecules by a magnetic field...
-
Magnetotropicity of phosphole and its arsenic analogue
Spatial ring current models for the phosphole molecule and its arsenic parent have been constructed. Diatropism of these molecules is quite peculiar...
-
Magnetotropicity of five-membered heterocyclic molecules
Ab initio methods have been employed to obtain models for the current density field induced in the electrons of pentatomic cyclic molecules C 4 H 4 X,...