thermal rearrangement of 7,7-dichloro-[a,c]-dibenzo-[4,1,0]-bicycloheptane (1) to 5,6-dichloro-5hdibenzo-[a,c]-cycloheptene (2) was studied in the solid phase and in solvents with different polarities. thefirst-order constants at various temperatures for the rearrangement process were evaluated from theabsorption time data. the activation parameters for this rearrangement were obtained from the...

the reaction mechanism between (h2c) and (7, 0), zigzag single-walled carbon nanotubes(zswcnts) on two different orientation of c-c have been studied by semi empirical am!method. the activation barriers of (h2c) adding to (7, 0) zswcnt are computed and compared.the effects of diameters of zigzag swcnt on their binding energies were studied

by using a model of development, called developmental state, which appeared during the history of development in east asia region, the current essay tries to present a review on possibility of iran’s transition to economic development. it is supposed that the ground is prepared for iran’s transition to development through effective state intervention in economy. unlimited access of iran to a ve...

in this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. the calculationprocedure is based on the use of molecular mechanics (mm) methods. these methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “hydrogenbridg...

using hartree-fock su-sheriffer-heeger (hf-ssh) model, we have studied the dependence of the energies of the ground (magnetic triplet state) and the first exited (nonmagnetic singlet state) states of the size-2 trigonal zigzag graphene nanoflake (size-2 nf) on the intensity of an external in plane static electric field at zero temperature. we identify a transition from the magnetic triplet stat...

in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

Using Hartree-Fock Su-Sheriffer-Heeger (HF-SSH) model, we have studied the dependence of the energies of the ground (magnetic triplet state) and the first exited (nonmagnetic singlet state) states of the size-2 trigonal zigzag graphene nanoflake (size-2 NF) on the intensity of an external in plane static electric field at zero temperature. We identify a transition from the magnetic triplet stat...