Cem Burak Yildiz

artykuł

Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study

Cem Burak Yildiz

Journal of Molecular Modeling > 2018 > 24 > 1 > 1-11

The possible reaction mechanism of silagermenylidene and its NHC (N–heterocyclic carbene) coordinated form with N₂O were investigated by DFT methods. Mainly, the potential energy surfaces of the five pathways I–IV were explored. Pathways I, II, III, and III’ deal with the oxidation of silagermenylidene, whereas that of NHC coordinated form is associated with pathways I, III, III’, and IV. Pathway...

artykuł

Substituent effects on the ring‐opening mechanism of gem‐dibromospiropentanes to related allenes: a theoretical study

Cem Burak Yildiz, Akın Azizoglu

Journal of Physical Organic Chemistry > 29 > 2 > 63 - 68

Density functional theory computations at B3LYP and X3LYP levels were performed for ring openings of substituted gem‐dibromospiropentanes (R = ―H, ―Cl, ―Br, ―CH₃, ―SiH₃, ―OH, ―OCH₃, ―CF₃, ―BF₂, and ―SH) to related allenes. The conversion of spiropentanoids 5a, 5b, 5c, 5d, 5e, 5f, 5g, 5h, 5i, 5j to the corresponding allenes 7a, 7b, 7c, 7d, 7e, 7f, 7g, 7h, 7i, 7j can proceed in both concerted and stepwise...

artykuł

A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study

Cem Burak Yildiz, Akin Azizoglu

Journal of Molecular Modeling > 2016 > 22 > 7 > 1-7

The formation of silaspiropentane from addition of singlet silacyclopropylidene 1 and silacyclopropylidenoid 8 to ethylene has been investigated separately at the B3LYP, X3LYP, WB97XD, and M05–2X theories using the 6–31+G(d,p) basis set. The silacycloproylidenoid addition follows a stepwise route. In contrast, a concerted mechanism occurs for silacyclopropylidene addition. Moreover, the intramolecular...

artykuł

Theoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids

Cem Burak Yildiz, Akın Azizoglu

Russian Journal of Physical Chemistry A > 2015 > 89 > 13 > 2411-2415

The theoretical calculations at the MP2 and WB97XD levels have been carried out to investigate the isomeric structures, energies and properties of heavycyclopropylidenoids (C₂H₄MLiBr, M = Sn or Pb). The theoretical calculations indicate that the inverted (I) forms of Sn and Pb analogues are energetically more stable than others. No tetrahedral structure for the title plumbacyclopropylidenoid has been...

artykuł

Computational investigations on the electronic and structural properties of germacyclopropylidenoids

Cem Burak Yıldız, Akın Azizoglu

Computational and Theoretical Chemistry > 2013 > 1023 > Complete > 24-28

DFT (B3LYP) and ab initio (MP2) levels of theories using standard 6-31+G(d,p) basis set have been carried out to investigate the isomeric structures, energies and properties of LiBr-germacyclopropylidenoids. The theoretical calculations indicate that 1, 3, and 5 have two stationary structures: germanoidal (G) and inverted (I). On the other hand, 2 and 4 have only one stationary structure, germanoidal...

artykuł

Ring-opening mechanism of disilacyclopropylidenoids and trisilacyclopropylidenoid: A theoretical study

Akın Azizoglu, Cem Burak Yıldız

Journal of Organometallic Chemistry > 2012 > 715 > Complete > 19-25

Ab-initio and density functional theory calculations have been performed to investigate the ring-opening reactions of 1-bromo-1-lithiodisilirane (5), 3-bromo-3-lithiodisilirane (6), and 1-bromo-1-lithiotrisilirane (7) to 1,2-disilaallene (9), 1,3-disilaallene (10), and trisilaallene (11), respectively. Formally, the ring-opening mechanism of silacyclopropylidenoids may be either concerted or stepwise...

artykuł

Theoretical study on the structures and stabilities of silacyclopropylidenoids

Cem Burak Yıldız, Akın Azizoglu

Structural Chemistry > 2012 > 23 > 6 > 1777-1784

Isomeric structures, energies, and properties of silacyclopropylidenoids, C₂H₄SiMX (where M = Li or Na and X = F, Cl or Br), were studied ab initio at the HF and MP2 levels of theory using the 6-31+G(d,p) and aug-cc-pVTZ basis sets. The calculations indicate that each of C₂H₄SiMXs has three stationary structures: silacyclopropylidenoid (S), tetrahedral (T), and inverted (I). All of the silacyclopropylidenoid...

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Wyniki wyszukiwania dla: Cem Burak Yildiz

Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study

Substituent effects on the ring‐opening mechanism of gem‐dibromospiropentanes to related allenes: a theoretical study

A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study

Theoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids

Computational investigations on the electronic and structural properties of germacyclopropylidenoids

Ring-opening mechanism of disilacyclopropylidenoids and trisilacyclopropylidenoid: A theoretical study

Theoretical study on the structures and stabilities of silacyclopropylidenoids

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INFONA - portal komunikacji naukowej

Wyniki wyszukiwania dla: Cem Burak Yildiz

Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study

Substituent effects on the ring‐opening mechanism of gem‐dibromospiropentanes to related allenes: a theoretical study

A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study

Theoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids

Computational investigations on the electronic and structural properties of germacyclopropylidenoids

Ring-opening mechanism of disilacyclopropylidenoids and trisilacyclopropylidenoid: A theoretical study

Theoretical study on the structures and stabilities of silacyclopropylidenoids

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