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 ...

substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at mp2/6-31g(d) level of theory. calculations of the nucleus-independent chemical shift (nics) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with n at b3lyp/6-31g(d) level of theory. re...

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...

The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO<...

The structural stabilities, geometry and electronic properties of C24 and some its heterofullerenederivatives are compared at the B3LYP/6-311-EFG**//B3LYP/6-31+G* level of theory. Vibrationalfrequency calculations show that all the systems are true minima. The calculated binding energies ofheterofullerenes show C24 as the, most stable fullerenes by 9.03eV/atom. While decreasing bindingenergy in...

Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory. Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d) level of theory. Re...

the structural stabilities, geometry and electronic properties of c24 and some its heterofullerenederivatives are compared at the b3lyp/6-311-efg**//b3lyp/6-31+g* level of theory. vibrationalfrequency calculations show that all the systems are true minima. the calculated binding energies ofheterofullerenes show c24 as the, most stable fullerenes by 9.03ev/atom. while decreasing bindingenergy in...

In this study, an effort has been made to analyze the aromaticity of oligomers phenylenes and thiophenes, with presence absence linkers using Nucleus-Independent Chemical Shift (NICS) as a descriptor. The relation between HOMO–LUMO gaps, reorganization excitation energies respective NICS values employed develop structure-aromaticity-conjugation spectroscopy relationship (SACSR). Results show th...