Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
1
2
2014
04
01
Ethyl Acetylene Adsorption on the Surface of a BN Nanotube: A Computational Study
51
59
EN
Maziar
Noei
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Ali
Moalla
2Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran
Fatemeh
Meshkinnezhad
2Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran
10.22034/ijnc.2014.9703
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C<sub>4</sub>H<sub>6</sub>) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (E<sub>ad</sub>) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -24.19kcal/mol and also the amount of HOMO/LUMO energy gap (E<sub>g</sub>) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used as ethylacetylene sensors.
Nanotube,density functional theory,Ethyl acetylene
https://www.ijnc.ir/article_9703.html
https://www.ijnc.ir/article_9703_e3bf357e648c3f2b790b2d13a7dc435f.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
1
2
2014
04
01
An Efficient One-pot Synthesis of Dimethyl 1-(Aryl)-5-cyano-4 (cyclohexylamino)-1,2,5,6-tetrahydro-6-oxopyridine-2,3-dicarboxylate derivatives
60
67
EN
Hossein
Anaraki-Ardakani
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Sajjad
Bakhshi-Homaldinraviz
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
10.22034/ijnc.2014.9704
Abstract: The reactive 1:1 intermediate produced in the reaction between cyclohexyl isocyanide and electron- deficient acetylenic esters or dimethyl acetylene dicarboxylate was trapped by 2-cyano-N-(Aryl) acetamides to provides highly functionalized oxopyridine (potential synthetic and pharmaceutical interest ) in acetonitrile under mild reaction conditions at ambient temperature after 24 h in fairly good yields. The structures of the products were corroborated spectroscopically (IR, 1H- and 13C-NMR), by EI - MS, and elemental analysis. A possible mechanism for this reaction is proposed. This present method carries the advantage that not only is the reaction performed under neutral conditions, but also the substances and reagents can be mixed without any modification or activation. The simplicity of this procedure and use of simple starting materialsmakes it an interesting alternative to other approaches.
multicomponent reactions,cyanoacetamides,zwitterions,oxopyridine
https://www.ijnc.ir/article_9704.html
https://www.ijnc.ir/article_9704_e5f9a81504c3668391cf471c46061336.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
1
2
2014
04
01
Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study
68
76
EN
Maziar
Noei
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Asal
Haji Jafargholi
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran
a.jafargholi@yahoo.com
Ali Akbar
Salari
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran
alisalari_che@hotmail.com
10.22034/ijnc.2014.9707
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C<sub>5</sub>H<sub>6</sub>N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (E<sub>ad</sub>) of pyrrole on the pristine nanotubes is a bout -16.37kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of pyrrole molecule was increased. Calculation showed that when the nanotube is doping by Si, the adsorption energy is about -24.29kcal/mol and also the amount of HOMO/LUMO energy gap (E<sub>g</sub>) will reduce significantly. It seems that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of pyrrole an electrical signal is generating directly and therefore can potentially be used for pyrrole sensors, and BNNT is a suitable adsorbent for pyrrole molecules.
sensor,Nanotube,DFT,Pyrrole
https://www.ijnc.ir/article_9707.html
https://www.ijnc.ir/article_9707_6426b5fc78c547b6abd031eb822f91d7.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
1
2
2014
04
01
Adsorption of Pyridine by Using BeO Nanotube: A DFT Study
77
86
EN
Ali Akbar
Salari
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
alisalari_che@hotmail.com
Maryam
Ebrahimikia
Department of Chemistry, College of chemistry,Malek Ashtar University of Technology
m_ebrahimikia@yahho..com
Nastaran
Ahmadaghaei
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
nasataran_a_a6060@ymail.com
Masoumeh
Kalhor
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Maziar
Noei
Department of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
10.22034/ijnc.2014.9710
Abstract:<br /> Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C<sub>5</sub>H<sub>5</sub>N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (E<sub>ad</sub>) of pyridine on the pristine nanotubes is a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorption energy changed . Calculation showed that when the nanotube is doping by P, the adsorption energy is about -39.59kcal/mol and also the amount of HOMO/LUMO energy gap (E<sub>g</sub>) will reduce significantly (Eg=2.55Ev). The BeONT doped with P is suitable semiconductor than the pristine BeONT
Nanotube,DFT,Pyridine
https://www.ijnc.ir/article_9710.html
https://www.ijnc.ir/article_9710_4483f0da7805e3da2e75b2083d5aac8e.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
1
2
2014
04
01
Theoretical Insight of Substituent Effect in Para Substituted Fe(CO)4–pyridine Complexes
87
98
EN
Reza
Ghiasi
Department of chemistry, Basic science faculty, East Tehran Branch, Islamic Azad University
M
Daghighi Asl
Department of chemistry, Basic science faculty, Central Tehran Branch, Islamic Azad University, Tehran, Iran
S
Azmayesh
Department of chemistry, Basic science faculty, Central Tehran Branch, Islamic Azad University, Tehran, Iran
P
Makkipour
Department of chemistry, Basic science faculty, East Tehran Branch, Islamic Azad University
10.22034/ijnc.2014.9714
Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consideration: NO2, CN, CHO, F, H, CH3, and OH. Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms in Molecules topological analysis of electron density. It has been found that the substituents in position 4 of the pyridine ring influence the Fe–N bond of Fe(CO)4–pyridine complex in a systematic manner, as a result of with, the pyridine moiety has a diversified ability of participating in the interaction with the Fe atom of Fe(CO)4 moiety. It has also been found, that the electron withdrawing substituents additionally stabilize the Fe–N bond, whereas the electron donating ones weaken it. The substituent effect mainly affects the component of the Fe–N bond.
complexes,Fe–N bond,DFT,Fe(CO)4–pyridine
https://www.ijnc.ir/article_9714.html
https://www.ijnc.ir/article_9714_e8c131b84ff8274ca4ea5b26b9f67d1c.pdf