𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Magnetic properties of conjugated molecules

✍ Scribed by T.G. Edwards; R. McWeeny


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
360 KB
Volume
10
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis


An LCAQ SCF perturbation theory is used to discuss the diamagnetic susceptibility and shieldkg constant confributions associated with ring currents in aromatic molecules. The proton shielding constants are calculated d&ctIy from the current density expression for benzene, naphthalene, anthracene and phenanthrene.


πŸ“œ SIMILAR VOLUMES


Electrical and magnetic properties of co
✍ Wenguang Li; Meixiang Wan πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 534 KB

## SYNOPSIS Two new conjugated poly-Schiff bases (PPpP and PPmP) were synthesized by polycondensation of p-phenylene diamine or m-phenylene diamine with 2,6-pyridine dicarboxaldehyde. PPpP and PPmP can form charge transfer complexes with iodine. Maximum conductivity of PPpP-iodine complex at room

Gauge invariance and the magnetic proper
✍ R. McWeeny πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 257 KB

Thoorics of mngnetic propcrtiee of motecules frequently employ the "gauge invariant" L1IO's first introduced by London. The bnsis for this choice of orbit& is reviewed, at the level OC approximate SCF theory, nnd the use of inappropriate gauge factors in previous work is pointed out. The invariance

Electric and magnetic properties of the
✍ P.W. Fowler; A.C. Legon; S.A. Peebles; E. Steiner πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 435 KB

Self-consistent-field calculations on BrCl in a basis of 212 uncontracted Gaussian functions reproduce the measured dipole moment, nuclear quadrupole and spin-rotation coupling constants to within a few percent. The calculated mean polarisability of 36.8 au is 7% smaller than the average of the meas

Calculation of magnetic response propert
✍ T.A. Keith; R.F.W. Bader πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 761 KB

A new method (IGAIM -individual gauges for atoms in molecules) is presented for relatively accurate ab initio calculations of molecular magnetic response properties. The current density induced within an atom in a molecule by an external magnetic field is well described by the coupled, perturbed Har