Журнал структурной химии №5 2014 (33,55 руб.)

via isodesmic reactions. With NF2 and ONO2 substitution for N <...> 2, HOFs clearly decrease. Furthermore, we designed a detonation reaction for each compound and computed 'H298, the heat of explosion (Q), an <...> s of energetic materials. Computational approaches have also been employed to obtain HOFs of these de <...> rgetic density materials. COMPUTATIONAL METHODS The hybrid DFT-B3LYP, B3P86 methods with 6-311G** and 6-311++G** via isodesmic reaction were adopted for <...> 9 . 2014. . 55, 5 Fig. 1. Molecular frameworks of the corresponding compounds In equation (18), 'S298 is the entropy difference between the products and reactants at 298 K, and 'G298 is the Gibbs free energy difference between the products and reactants at 298 K. Computations were also performed using the Gaussian03 [ 22 ] package at t <...> endence on the basis set. A comparison of the values of two DFT levels (B3LYP and B3P86) shows that HOFs calculated using B3LYP are larger than those yielded by B3P8 <...> with the same basis set. There is a significant linear relationship between HOFs from the B3LYP and B3P86 methods wi <...> ts are listed in Table 3. Tables 4 and 5 show the computed values of 'E298, 'S298, 'H298, the heat of explosion (Q), and 'G298 for the detonation reaction of the corresponding comp <...> 98 in comparison to B3LYP. Moreover, a larger basis set (6311++G**) slightly increases (making more <...> P., Radom L.J. // J. Phys. Chem. – 1996. – 100, N 41. – P. 16502 – 16513. 2014. 55, 5 – . 883 – 888 UDC 541.6:548.737 INVESTIGATION OF SOLVENT EFFECTS ON THE STABILITY AND 15N NMR SHIELDING OF HALLUCINOGENIC HARMINE USING THE PCM MODEL AND NBO INTERPRETATION A. Tahan1, N. Ahmadinejad2 1 Semnan Branch, Islamic Azad University, Semnan, Iran E-mail: Arezoo.Tahan@gmail.com, A.Tahan@Semnaniau.ac.ir 2 Young Researchers and Elite Club, Shahre Rey Branch, Islamic Azad University, Tehran, Iran Received August, 10, 2013 Density functional theory (DFT) and Tomasics polarized continuum model (PCM) are applied for the investigation of the solvent structure and its dielectric constant effects on the relative stability and nuclear magnetic resonance (NMR) tensors <...> was observed in methanol. Also, the natural bond orbital (NBO) interpretation demonstrates that with an increase in the solvent dielectric constant the reso <...>