Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures

Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures

<strong> </strong>In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C<sub>20</sub> in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calc...

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Main Author: Nabi Salehpour
Format: Article
Language:English
Published: Iranian Chemical Science and Technologies Association 2018-04-01
Series:International Journal of New Chemistry
Subjects:
cis
trans and vinyl
1
4- butadiene monomers
c20
density functional theory method
Online Access:http://www.ijnc.ir/article_32910_8b4ff207ef748c0acbe3e4c071a8d577.pdf
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spelling doaj-9ce5cc588583437688d569b2e530cffa2020-11-25T02:53:49ZengIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372383-188X2018-04-0152768210.22034/ijnc.2018.3291032910Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different TemperaturesNabi Salehpour0Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran<strong> </strong>In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C<sub>20</sub> in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy such as specific heat capacity, enthalpy, entropy and Gibbs free energy, which were calculated per molecular weight, molecular volume to and surface, which were measured in this probe, were evaluated with respect to each other.http://www.ijnc.ir/article_32910_8b4ff207ef748c0acbe3e4c071a8d577.pdfcistrans and vinyl14- butadiene monomersc20density functional theory method
collection DOAJ
language English
format Article
sources DOAJ
author Nabi Salehpour
spellingShingle Nabi Salehpour
Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures
International Journal of New Chemistry
cis
trans and vinyl
1
4- butadiene monomers
c20
density functional theory method
author_facet Nabi Salehpour
author_sort Nabi Salehpour
title Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures
title_short Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures
title_full Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures
title_fullStr Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures
title_full_unstemmed Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures
title_sort characterization and dft studies of cis, trans and vinyl derivatives of 1,4-butadiene using c20 in different temperatures
publisher Iranian Chemical Science and Technologies Association
series International Journal of New Chemistry
issn 2645-7237
2383-188X
publishDate 2018-04-01
description <strong> </strong>In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C<sub>20</sub> in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy such as specific heat capacity, enthalpy, entropy and Gibbs free energy, which were calculated per molecular weight, molecular volume to and surface, which were measured in this probe, were evaluated with respect to each other.
topic cis
trans and vinyl
1
4- butadiene monomers
c20
density functional theory method
url http://www.ijnc.ir/article_32910_8b4ff207ef748c0acbe3e4c071a8d577.pdf
work_keys_str_mv AT nabisalehpour characterizationanddftstudiesofcistransandvinylderivativesof14butadieneusingc20indifferenttemperatures
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