Tautomerism links with many applications and remains an attracting feature in exploring novel systems. In this regard, properties of indene-based HNCCCN segments have not received any considerable attention. In this computational organic chemistry study, first, to calculate the proton transfer energy barrier at a reasonable cost, the study identified an accurate forth order Møller-Plesset pertu...

Using NC-AFM with CO terminated tips, atomic resolution on molecules has been demonstrated and the contrast mechanism was assigned to the Pauli repulsion [2] (see Fig.1c) . On the other hand, by using STM and by decoupling the molecules from the metallic substrate by an ultrathin insulating film, the molecular frontier orbitals, i.e. the highest occupied and the lowest unoccupied molecular orbi...

High-level ab initio molecular orbital calculations were performed to predict chemical reaction pathways and UV absorption maxima. It is indicated that the search for transition states in the reaction of disilenes with water by ab initio MO calculations in combination with the frontier MO theory provides a good perspective of the reaction mechanisms. UV absorption maxima of diaminosilylene dime...

The equilibrium geometry and harmonic frequencies of the 6-methylnicotinic acid, were determined and analyzed at DFT level employing the basis set 6-311+G(d,p). The skeleton of the optimized molecule is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. The molecular electrostatic potential surface has been used along with ...

Articles you may be interested in Adsorption mechanisms of isoxazole and oxazole on Si(100)-2 × 1 surface: Si–N dative bond addition vs. [4+2] cycloaddition J. The adsorption configuration of furan on Si͑100͒-2ϫ1 at 125 K has been investigated using x-ray photoelectron spectroscopy ͑XPS͒, ultraviolet photoelectron spectroscopy ͑UPS͒, high resolution electron energy loss spectroscopy ͑HREELS͒, and semie...

By making use of Janak’s interpolation in the Kohn-Sham method, together with an explicit and differentiable functional of the density for the exchange-correlation energy, like LDA or GGA, the second derivative of the energy with respect to the number of electrons, N, is evaluated from the derivative of the highest occupied molecular orbital (HOMO) with respect to N (left derivative), or from t...

Charge transport characteristics of short double-strand (ds) DNA including mismatches are studied within a methodology combining molecular dynamics (MD) simulations and electronic structure calculations based on a fragment orbital approach. Electronic parameters and transmission probabilities are computed along the MD trajectory. We find that in the course of the MD simulation the energetic pos...

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π-π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine-fluorene copolymers that Hubbard interaction strongly splits the singly-occu...

Z. Naturforsch. 38 b, 1635-1642 (1983); received June 7, 1983 Walk Rearrangement, Cyclopentadienylphosphanes, Molecular-Orbital Study The walk rearrangement of cyclopentadienylphosphanes and related compounds is analyzed on the basis of a quantum chemical study. Although according to orbital symmetry considerations the reaction takes place with retention of configuration (at the migrating atom)...