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Full-Text Articles in Physical Sciences and Mathematics
Stable Anisotropic Single-Layer Of Rete$_2$: A First Principles Prediction, Mehmet Yağmurcukardeş
Stable Anisotropic Single-Layer Of Rete$_2$: A First Principles Prediction, Mehmet Yağmurcukardeş
Turkish Journal of Physics
In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe$_2$ first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe$_2$ crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe$_2$ exhibits 18 Raman peaks similar to those of ReS$_2$ and ReSe$_2$. Electronically, single-layer ReTe$_2$ is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition, it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffness and …
Design, Synthesis, And Spasmolytic Activity Of Thiophene-Based Derivatives Via Suzukicross-Coupling Reaction Of 5-Bromothiophene-2-Carboxylic Acid: Their Structural Andcomputational Studies, Nasir Rasool, Hafiz Mansoor Ikram, Ammara Rashid, Nazia Afzal, Muhammad Ali Hashmi, Muhammad Naeem Khan, Ayesha Khan, Imran Imran, Hafiz Muhammad Abdur Rahman, Syed Adnan Ali Shah
Design, Synthesis, And Spasmolytic Activity Of Thiophene-Based Derivatives Via Suzukicross-Coupling Reaction Of 5-Bromothiophene-2-Carboxylic Acid: Their Structural Andcomputational Studies, Nasir Rasool, Hafiz Mansoor Ikram, Ammara Rashid, Nazia Afzal, Muhammad Ali Hashmi, Muhammad Naeem Khan, Ayesha Khan, Imran Imran, Hafiz Muhammad Abdur Rahman, Syed Adnan Ali Shah
Turkish Journal of Chemistry
In the current research work, a facile synthesis of a series of novel thiophene-based derivatives of 5-bromothiophene-2- carboxylic acid (1) have been synthesized. All analogs (5a-5e, 10a-10f) were obtained from the coupling reaction of 5-bromothiophene- 2-carboxylic acid (1) and different arylboronic acids with moderate-to-good yields under controlled and optimal conditions. The structures of the newly synthesized compounds were characterized through spectral analysis and their spasmolytic activity, and most of the compounds exhibited potentially good spasmolytic effect. Among the synthesized analogs, compound phenethyl 5-(3,4-dichlorophenyl)thiophene-2-carboxylate (10d) particular showed an excellent spasmolytic effect with an EC$_{50}$ value of 1.26. All of the compounds …
Combined Computational And Experimental Studies On Cysteine-Sulfadiazine Adduct Formation, Nursel Açar Selçuki̇, Emi̇ne Coşkun, Ender Bi̇çer
Combined Computational And Experimental Studies On Cysteine-Sulfadiazine Adduct Formation, Nursel Açar Selçuki̇, Emi̇ne Coşkun, Ender Bi̇çer
Turkish Journal of Chemistry
The electrochemical characterization of sulfadiazine-cysteine (SD-CYS) adduct formation was performed in phosphatebuffer(pH7)onthebasisofvoltammetriccurrentandpeakpotentialmeasurements. Duetotheassociationof cysteine with sulfadiazine, the reduction peak currents of mercuric and mercurous cysteine thiolates decreased and their peak potentials simultaneously shifted to less negative potentials. By using the current changes of mercurous cysteine thiolate, it was determined that cysteine and sulfadiazine are associated with a 1:1 stoichiometry with a conditional association constant of 1.99 ×10$^{4}$ M$^{-1}$. In addition to experimental studies, a computational approach was carried out to study the geometrical parameters, electron densities, and UV-Vis absorption spectra of sulfadiazine and SDCYS adduct in water. Calculated (B3LYP/6-311++G(d,p) level) …