The 16th Iranian physical Chemistry Coference , 2013-10-29

Title : ( A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) )

Authors: Mohammad Izadyar , Mohammad Khavani , Mostafa Gholizadeh ,

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The energy of several highest occupied and the lowest unoccupied molecular orbital’s of 1, 1/-(Ethane-1, 2- diyl) dipyridinium dichromate (VI) was obtained. HOMO and LUMO energy levels are at -0.22686 and 0.00171. Computed natural charges for N, O and H are -0.36, -0.59, and +0.29, respectively. Positive character for H atom induces that to be attracted by O atom which in turn forms the internal hydrogen bonding, this is due to a nearly large value of negative charge density around the O4 atom. Molecular entropies have been calculated using the harmonic oscillator approximation. In the calculations, we considered the translational, rotational and vibrational contributions on the molecular entropies as shown in figure 2. Considering figure 2, the functional of the temperature for the vibrational entropy is more important than other entropies Figure 2. Entropy of oxidative salt against temperature. References [

Keywords

, Natural bond orbital; HOMO, LUMO; DFT;
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@inproceedings{paperid:1037013,
author = {Izadyar, Mohammad and Khavani, Mohammad and Gholizadeh, Mostafa},
title = {A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI)},
booktitle = {The 16th Iranian physical Chemistry Coference},
year = {2013},
location = {Mazandaran, IRAN},
keywords = {Natural bond orbital; HOMO-LUMO; DFT; Thermodynamic},
}

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%0 Conference Proceedings
%T A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI)
%A Izadyar, Mohammad
%A Khavani, Mohammad
%A Gholizadeh, Mostafa
%J The 16th Iranian physical Chemistry Coference
%D 2013

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