Browsing by Author "Azizoğlu, Akın"
Now showing items 1-17 of 17
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Bildung Stabiler All-Silicium Varianten von 1,3-Cyclobutandiyl im Gleichgewicht
Yıldız, Cem Burak; Leszczyñska, Kinga I.; González-Gallardo, Sandra; Zimmer, Michael; Azizoğlu, Akın; Biskup, Till; Kay, Christopher W.M.; Hüch, Volker; Rzepa, Henry S.; Scheschkewitz, David (Wiley-Blackwell, 2020)Hauptgruppenanaloga von 1,3-Cyclobutandiylen faszinieren mit ihrer einzigartigen Reaktivitt und ihren elektronischen Eigenschaften. Bisher sind allerdings nur heteronukleare Vertreter isoliert worden. Wir berichten hier ... -
Computational and experimental study on 7-epicandicandiol isolated from sideritis niveotomentosa huber - Morathii
Yıldız, Cem Burak; Sağır, Züleyha Özer; Kılıç, Turgut; Azizoğlu, Akın (Universitatea Babes-Bolyai, Catedra de Filosofie Sistematica, 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) 1H- and 13C-NMR chemical ... -
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 ... -
Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutanediyl
Yıldız, Cem Burak; Leszczyñska, Kinga I.; González-Gallardo, Sandra; Zimmer, Michael; Azizoğlu, Akın; Biskup, Till; Kay, Christopher; Hüch, Volker; Rzepa, Henry S.; Scheschkewitz, David (Wiley-VCH Verlag, 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
Şen, İbrahim; Yıldız, Cem Burak; Kara, Hülya; Azizoğlu, Akın (Taylor & Francis, 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 ... -
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 ... -
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-Skattebøl method. The theoretical findings revealed ... -
A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study
Yıldız, Cem Burak; Azizoğlu, Akın (Springer Verlag, 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) ... -
Ring-opening mechanism of disilacyclopropylidenoids and trisilacyclopropylidenoid: A theoretical study
Azizoğlu, Akın; Yıldız, Cem Burak (Elsevier, 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 (American Chemical Society, 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) ... -
Solvent, substituent, and dimerization effects on the ring-opening mechanisms of monosilacyclopropylidenoids: a theoretical study
Yıldız, Cem Burak; Şaşı, Osman; Azizoğlu, Akın (Springer Link, 2017)Density functional theory and ab initio computations elucidated the ring-opening of substituted (R = –CF3, –CN, –CH3, –H, –NH2, –OCH3, –OH, –SiH3) 1-bromo–1-lithiosilirane 1 and 2-bromo–2-lithiosilirane 2 to LiBr complexes ... -
Spectroscopic, structural, aromaticity and electronic properties of isatoic anhydride - experimental and theoretical investigation
Azizoğlu, Akın; Yıldız, Cem Burak (National Institute of Science Communication and Information Resources, 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 (Sociedad Quimica de Mexico A.C., 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 (John Wiley and Sons Limited, 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 (TÜBİTAK, 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 Publishing, 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 (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 ...
