Yazar "Yıldız, Cem Burak" için listeleme
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Computational and experimental study on 7-epicandicandiolisolated from sideritis niveotomentosa huber - morathii
Yıldız, Cem Burak; Sağır, Züleyha Özer; Kılıç, Turgut; Azizoğlu, Akın (Univ Babes-Bolyai, 2014)7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber - Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1- and C-13-NMR chemical ... -
Computational investigations on the electronic and structural properties of germacyclopropylidenoids
Yıldız, Cem Burak; Azizoğlu, Akın (Elsevier Science BV, 2013)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 ... -
Cycloaddition reactions of silacyclopropylidenoids to ethylene
Yıldız, Cem Burak; Azizoğlu, Akın (Acg Publications, 2018)The cycloaddition reactions of silacyclopropylidenoids (C2H4SiXLi, X = F, Cl, Br) to ethylene have been investigated separately to gain insights into halogen and solvation effects on the energetic of the proposed reactions ... -
Çeşitli ağır karben ve ağır allen yapıları üzerine deneysel ve teorik çalışmalar
Yıldız, Cem Burak (Balıkesir Üniversitesi Fen Bilimleri Enstitüsü, 2015)Yaklaşık 30 yıl öncesine kadar silen, silaallen, sililen ve silil gibi koordinasyon sayısı dörtten az silikon atomu içeren bileşikler reaktif ara ürünler olarak tanımlanırlardı ve bu bileşiklerin izole edilemeyecekleri ... -
Equilibrium formation of stable all-silicon versions of 1,3-cyclobutanediyl
Yıldız, Cem Burak; Leszczyńska, Kinga I.; González-Gallardo, Sandra; Zimmer, Michael; Azizoğlu, Akın; Biskup, Till; Kay, Christopher; Hüch, Volker; Rzepa, Henry S.; Scheschkewitz, David (Wiley V C H Verlag GMBH, 2020)Main group analogues of cyclobutane-1,3-diyls are fascinating due to their unique reactivity and electronic properties. So far only heteronuclear examples have been isolated. Here we report the isolation and characterization ... -
Experimental and computational studies on the 1:1 complex of anthranilic acid with p-toluenesulfonic acid
The proton-transfer compound (3) was synthesized in good yields by the reaction of anthranilic acid with p-toluenesulfonic acid. It was characterized by elemental analysis, infrared spectroscopy, and X-ray single-crystal ... -
Experimental and computational studies on the 1:1 complex of anthranilic acid with p-toluenesulfonic acid
Şen, İbrahim; Yıldız, Cem Burak; Kara, Hülya; Azizoğlu, Akın (Taylor & Francis Ltd, 2013)The proton-transfer compound (3) was synthesized in good yields by the reaction of anthranilic acid with p-toluenesulfonic acid. It was characterized by elemental analysis, infrared spectroscopy, and X-ray single-crystal ... -
The halogen effect on the ring-opening of germacyclopropylidenoids to germaallenes
Yıldız, Cem Burak; Azizoğlu, Akın (ACG Publications, 2019)Density functional theory calculations were employed to explore the ring-opening reaction mechanisms of mono germanium analogues of cyclopropylidenoids via Doering-Moore-Skattebol method. The theoretical findings revealed ... -
A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study
Yıldız, Cem Burak; Azizoğlu, Akın (Springer, 2016)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) ... -
Reductive cleavage of carbon monoxide by a disilenide
Majumdar, Moumita; Omlor, Isabell; Yıldız, Cem Burak; Azizoğlu, Akın; Huch, Volker; Scheschkewitz, David (Wiley-v c h verlag gmbh, 2015)The complete reductive cleavage of the triple bond in carbon monoxide was achieved using a lithium disilenide at room temperature. The CC-coupled product can be regarded as a silanone dimer with pending alkyne and silirene ... -
Ring-opening mechanism of disilacyclopropylidenoids and trisilacyclopropylidenoid: A theoretical study
Azizoğlu, Akın; Yıldız, Cem Burak (Elsevier Science SA, 2012)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 ... -
Ring-opening mechanism of lithium bromosilacyclopropylidenoids to silaallenes
Azizoğlu, Akın; Yıldız, Cem Burak (Amer Chemıcal Soc, 2010)Density functional theory and ab initio quantum mechanical calculations elucidated the ring opening reactions of 1 bromo 1 lithiosilirane (3) and 2 bromo 2 lithiosilirane (4) to 2 silallene (6) and 1 silaallene (7) ... -
Silasiklopropiliden-silaallen düzenlenmesinin hesapsal yöntemlerle incelenmesi
Yıldız, Cem Burak (Balıkesir Üniversitesi Fen Bilimleri Enstitüsü, 2011)Yaklaşık 30 sene öncesine kadar, koordinasyon sayısı dörtten az silikon atomu içeren bileşikler, reaktif ara ürünler olarak tanımlanırlardı ve izole edilemeyecekleri düşünülürdü. Bu durum 1981 yılında Si-Si ikili bağını ... -
Spectroscopic, structural, aromaticity and electronic properties of isatoic anhydride - experimental and theoretical investigations
Azizoğlu, Akın; Yıldız, Cem Burak (Natl Inst Science Communication-Niscair, 2021)The paper compares the experimental FT-IR, H-1- and C-13-NMR spectra of isatoic anhydride (ISA) with the Hartree-Fock (HF) and Density Functional Theory (DFT) calculations using three different basis sets (6-31+G(d,p), ... -
Substituent and solvent effects on the electronic and structural properties of silacyclopropylidenoids
Yıldız, Cem Burak; Azizoğlu, Akın (Soc Quimica Mexico, 2015)The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R = -H, -CH3, -SiH3, -CN, -OH, -NH2), were studied by ab initio calculations at the MP2/6-311+G(d, p) level of ... -
Substituent effects on the ring-opening mechanism of gem-dibromospiropentanes to related allenes: a theoretical study
Yıldız, Cem Burak; Azizoğlu, Akın (Wiley-Blackwell, 2016)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. ... -
A theoretical investigation on the activation of small molecules by a disilenide: A DFT prediction
Yıldız, Cem Burak; Azizoğlu, Akın (Scientific Technical Research Council Turkey-Tubitak, 2019)Herein, we proposed several mechanistic scenarios for activation of small molecules (NH3, CO2, CS2, H-2, CH4, N-2, and N2O) by a disilicon analogue of a vinyl anion (1H) using density functional theory (DFT) calculations. ... -
Theoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids
Yıldız, Cem Burak; Azizoğlu, Akın (Maik Nauka/Interperiodica/Springer, 2015)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 ... -
Theoretical study on the structures and stabilities of silacyclopropylidenoids
Yıldız, Cem Burak; Azizoğlu, Akın (Springer/Plenum Publishers, 2012)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 ...
