Browsing by Author "Vessally, Esmail"

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Direct Sulfonamidation of (Hetero)aromatic C-H Bonds With Sulfonyl Azides: a Novel and Efficient Route Ton-(hetero)aryl Sulfonamides
(Royal Soc Chemistry, 2020) Liu, Zhi; Ebadi, Abdolghaffar; Toughani, Mohsen; Mert, Nihat; Vessally, Esmail
N-Aryl sulfonamides belong to a highly important class of organosulfur compounds which are found in a number of FDA-approved drugs such as dofetilide, dronedarone, ibutilide, sotalol, sulfadiazine, sulfamethizole, vemurafenib, and many more. There is therefore continuing interest in the development of novel and convenient protocols for the preparation of these pharmaceutically important compounds. Recently, direct sulfonamidation of (hetero)aromatic C-H bonds with easily available sulfonyl azides has emerged as an attractive and powerful strategy to accessN-(hetero)aryl sulfonamides where non-toxic nitrogen gas forms as the sole by-product. This review highlights recent advances and developments (2012-2020) in this fast growing research area with emphasis on the mechanistic features of the reactions.
Substituent Effects on the Stability of Cyclic - Unsaturated Remote N-Heterocyclic Hammick Carbenes Using Density Functional Theory
(Elsevier, 2021) Sogutlu, Inci; Soltanzadeh, Mehdi; Mert, Handan; Mert, Nihat; Vessally, Esmail
We investigated the structure, stability and chemical properties of novel singlet (s) and triplet (t) Hammick carbenes with different fused aromatic rings, at (U)B3LYP/6-311+G*, (U)M06-2X/6-311+G*, (U)B3LYP/AUG-cc-pVTZ and (U)M06-2X/AUG-cc-pVTZ levels of theory. It is observed that: (1) All singlet and triplet structures appear as minima on their energy surfaces and each singlet carbene displays more thermodynamic stability than its corresponding triplet state; (2) Regarding to the relationship among carbenic center and substituted heteroatom, the order of thermodynamic stability based on singlet-triplet energy differences (Delta Es-t) for fused rings is ortho-pyrrole > furan > thiophene > phosphole in a "W" arrangement; (3) The highest kinetic stability based on band gap (Delta EHOMO-LUMO) is demonstrated by substituted ortho-pyrrole carbene in a "W" arrangement; (4) Regardless of how orchestrated, the order of stabilization for fused rings is pyrrole > furan > thiophene > phosphole; (5) The ortho-phosphole ring in a "W" arrangement destabilizes carbene more than benzene ring. (C) 2020 Elsevier B.V. All rights reserved.
Zigzag and Armchair Aln Nanotubes as Anode Materials for Mg-Ion Batteries: Computational Study
(Elsevier, 2020) Yasar, Semih; Sogutlu, Inci; Mert, Handan; Mert, Nihat; Vessally, Esmail; Lin, Yuan
We studied the potential application of a zigzag and an armchair AlN nanotube (AlNNT) as an anode material for the Mg-ion batteries (MIBs) using B3LYP-gCP-D3/6-31G* model chemistry. The Mg2+ adsorption energy on the zigzag or armchair AlNNTs is -217.2 or -234.9 kcal/mol, but the Mg atom interaction is much weaker and the adsorption energy is -10.5 or -5.3 kcal/mol. The dispersion term is much more important for the Mg interaction compared to the Mg2+. This term includes 68.6% of the Mg atom adsorption energy on the zigzag tube while its contribution for Mg cation adsorption is about 3.8%. The maximum energy barrier for an Mg2+ migration and cell voltage are 6.1 kcal/mol and 4.47 V for zigzag and 5.3 kcal/mol and 4.95 V for armchair AlNNT, respectively. Thus, the AlNNTs provide a great ion mobility leading to a faster charge/discharge rate because of small energy barriers. The larger cell voltage, and higher ion mobility suggest the armchair AlNNTs as a plausible anode material for application in the anode of MIBs, compared to the zigzag AlNNT. The effect of Mg/Mg2+ adsorption on the electronic properties of AlNNTs is also discussed.