Cilt 5, Sayı 1, Sayfalar 91 - 99 2017-04-07

A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS
A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS

Cem Burak YILDIZ [1]

144 123

Density Functional calculations (DFT) have been used to explore the potential energy profiles of H2, CO, and CO2 activation reactions by vinyl carbene structure 1. The reactions of vinyl carbene 1 with CO2 was proposed to yield a variety of possible products (35) depending on its selectivity. The DFT calculations established that the proposed reactions of 1 with CO2 proceed in a concerted or stepwise manners to form 3 and 5. However, that of CO reaction occur in only concerted fashion for the proposed products 15 and 16. Furthermore, the compound 1 is found to be most reactive than 5 and 16 towards H2 with the required lower energy barrier. Finally, the most dominant routes are determined to be formation processes of 3, 4, and 10.

Density Functional calculations (DFT) have been used to explore the potential energy profiles of H2, CO, and CO2 activation reactions by vinyl carbene structure 1. The reactions of vinyl carbene 1 with CO2 was proposed to yield a variety of possible products (35) depending on its selectivity. The DFT calculations established that the proposed reactions of 1 with CO2 proceed in a concerted or stepwise manners to form 3 and 5. However, that of CO reaction occur in only concerted fashion for the proposed products 15 and 16. Furthermore, the compound 1 is found to be most reactive than 5 and 16 towards H2 with the required lower energy barrier. Finally, the most dominant routes are determined to be formation processes of 3, 4, and 10.

Vinyl carbene,Small molecule activation,DFT,CO,CO2
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Konular Temel Bilimler (Genel)
Dergi Bölümü Araştırma Makalesi
Yazarlar

Yazar: Cem Burak YILDIZ
E-posta: cemburakyildiz@aksaray.edu.tr
Kurum: AKSARAY UNIV
Ülke: Turkey


Bibtex @araştırma makalesi { aubtdb287468, journal = {Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler}, issn = {2146-0272}, address = {Anadolu Üniversitesi}, year = {2017}, volume = {5}, pages = {91 - 99}, doi = {10.20290/aubtdb.287468}, title = {A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS}, language = {en}, key = {cite}, author = {YILDIZ, Cem Burak} } @araştırma makalesi { aubtdb287468, journal = {Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler}, issn = {2146-0272}, address = {Anadolu Üniversitesi}, year = {2017}, volume = {5}, pages = {91 - 99}, doi = {10.20290/aubtdb.287468}, title = {A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS}, language = {tr}, key = {cite}, author = {YILDIZ, Cem Burak} }
APA YILDIZ, C . (2017). A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler, 5 (1), 91-99. DOI: 10.20290/aubtdb.287468
MLA YILDIZ, C . "A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS". Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5 (2017): 91-99 <http://dergipark.gov.tr/aubtdb/issue/27532/287468>
Chicago YILDIZ, C . "A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS". Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5 (2017): 91-99
RIS TY - JOUR T1 - A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS AU - Cem Burak YILDIZ Y1 - 2017 PY - 2017 N1 - doi: 10.20290/aubtdb.287468 DO - 10.20290/aubtdb.287468 T2 - Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler JF - Journal JO - JOR SP - 91 EP - 99 VL - 5 IS - 1 SN - 2146-0272-2146-0191 M3 - doi: 10.20290/aubtdb.287468 UR - http://dx.doi.org/10.20290/aubtdb.287468 Y2 - 2017 ER -
EndNote %0 Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS %A Cem Burak YILDIZ %T A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS %D 2017 %J Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler %P 2146-0272-2146-0191 %V 5 %N 1 %R doi: 10.20290/aubtdb.287468 %U 10.20290/aubtdb.287468