One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...

Polycyclic aromatic hydrocarbons (PAHs) are key reference materials for the validation and parameterization of computationally cost-effective procedures such as density functional theory (DFT), semiempirical molecular orbital theory, mechanics. We obtain accurate heats formation (ΔHf,298) 20 PAHs with up to 18 carbon atoms by means explicitly correlated W1-F12 thermochemical procedure. The obta...

The synthesis of two series N-annulated perylene bisimides (PBIs), compounds 1 and 2, is reported, their self-assembling features are thoroughly investigated by a complete set spectroscopic measurements theoretical calculations. study corroborates the enormous influence that distance between PBI core peripheral groups exerts on chiroptical properties supramolecular polymerization mechanism. Com...

We studied the valence photoionization of vanillin by photoelectron photoion coincidence spectroscopy in 8.20-19.80 eV photon energy range. Vertical ionization energies EOM-IP-CCSD calculations reproduce spectral features. Composite method and Franck-Condon simulation weak, ground-state band yield adiabatic most stable conformer as 8.306(20) eV. The lowest dissociative channels correspond to hy...

how to cite this article: karimzadeh p, bakrani v. antiepileptic drug-related adverse reactions and factors influencing these reactions. iran j child neurol. 2013 summer; 7(3):23-27.   objective according to the basic role of drug side effects in selection of an appropriate drug, patient compliance and the quality of life in epileptic patients, and forasmuch as new dugs with unknown side effect...

A chiral perylene diimide building block has been prepared based on an amine derivative of the amino acid L-phenylalanine. Detailed studies were carried out into the self-assembly behaviour of the material in solution and the solid state using UV/Vis, circular dichroism (CD) and fluorescence spectroscopy. For the charged building block BTPPP, the molecular chirality of the side chains is transl...

A computational study of the intramolecular pnicogen bond in 1,8-bis-substituted naphthalene derivatives (ZXH and ZX2 with Z = P, As and X = H, F, Cl, and Br), structurally related to proton sponges, has been carried out. The aim of this paper is the study of their structural parameters, interaction energies and electronic properties such as electron density on the intramolecular interaction. T...