We calculate the orbital magnetic response to Aharonov Bohm flux of disordered metallic rings with attractive pairing interaction. We consider the reduced BCS model, and obtain the result as an expansion of its exact solution to first order in the interaction. We emphasize the connection between the large magnetic response and the finite occupation of high energy levels in the many-body ground ...

An ab initio HF MO theory is applied to CuX, CuX2 (X = F and Cl) and (CuCl)3. Although the detailed sequence of energy levels depends upon the basis set used, high-lying orbital energy levels have largely halogen p-like character, whereas low-lying orbital energy levels have largely Cu 3 d-like character. This is in agreement with the chemical intuition of a highly ionic character of these comp...

The electronic structure of the interface formed by Mg deposition onto 2,5-bis(6’-(2’,2’’-bipyridyl))-1,1-dimethyl-3,4diphenyl silacyclopentadiene (PyPySPyPy) was investigated using ultraviolet, inverse, and X-ray photoemission spectroscopies. PyPySPyPy is of interest for use as an electron injection/transport layer in high efficiency organic lightemitting diodes. Upon deposition of Mg onto PyP...

We compare the electronic structure of two metal-centered tetramethyldibenzo-tetraazaannulene (TMTAA) macrocyclic complex molecules: 5,7,12,14- tetramethyl-2,3:9,10-dibenzo[b,i]-1,4,8,11-tetraazacyclotetradecine nickel (II) and 5,7,12,14-tetramethyl-2,3:9,10-dibenzo[b,i]-1,4,8,11-tetraazacyclotetradecine cobalt (II). The experimental gap between the highest occupied molecular orbital to the low...

In most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported compounds this is not the case. In the present work we expand significantly the scope of this phenomenon, known as SOMO-HOMO energy-level conversion, by showing that it occurs in virtually any distonic radical anion that contains a suffici...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

purpose: today considerable advances have been achieved in application of nano-particles.   fullerene is one of the artificial forms of carbon element. long life cycle of medicines in the   human body is a success factor in delivery of medicine to the specific place. lots of nanoparticles   are being developed in this field and from a medical point of view, achieving such   goals is vital. the ...

Singly occupied molecular orbital?highest orbital (SOMO?HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO lower energy than doubly orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as switch bond dissociation and generation of high-spin species on one-electron oxidation. In addition, pronounced photostability these has been reported rece...

The regioselectivity of 1,3-dipolar cycloaddition reactions between mesoionic compounds with singly-tethered substituents is examined. The results with propitiate dipolarophiles are compared with other singly and doubly-tethered examples according to a model using an asynchronous, concerted transition state. The isolation and reaction of a novel, nonaryl substituted mesoionic compound 7 is repo...