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JournalISSN: 1040-0400

Structural Chemistry 

About: Structural Chemistry is an academic journal. The journal publishes majorly in the area(s): Hydrogen bond & Molecule. It has an ISSN identifier of 1040-0400. Over the lifetime, 3674 publication(s) have been published receiving 35086 citation(s).
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Journal ArticleDOI
István Hargittai1Institutions (1)
Abstract: The 2021 Nobel Prize in Chemistry was awarded jointly to Benjamin List and David MacMillan “for the development of asymmetric organocatalysis.” This choice was remarkable for a number of reasons. It singled out a very “chemical” discovery, whereas in recent years, the chemistry prizes often went for discoveries in biochemistry, and it singled out two relatively young men. The concept of asymmetric organocatalysis has been around since the late 1920s, and in the early 1970s, even proline was recognized as capable of playing the role of an enzyme. Nonetheless, asymmetric organocatalysis has found major applications since about the year 2000 due to the discoveries and activities of the new laureates and their colleagues.

Journal ArticleDOI
Emre Koç1, Ayhan Üngördü1, Ferda Candan1Institutions (1)
Abstract: The antioxidant properties of methanol extract of above-ground parts of Alyssum virgatum, an endemic plant, were analyzed. Together with their total phenolic, flavonoid, and antioxidant capacities, their effects on reactive oxygen species were determined by experimental methods. The methanol extracts of A. virgatum plant appeared to exhibit in-vitro antioxidant activity. In particular, the extract of the plant was found to have a scavenging effect against hydrogen peroxide and hydroxyl radical. Total phenolic content was found to be 161.25 mg gallic acid per gram dry material. Total flavonoid content was found to be 119.89 mg quercetin per gram dry material. Total antioxidant capacity was determined as 94.92 mM α-tocopherol acetate per gram dry material. Moreover, the amount of the extract that caused 50% inhibition of hydrogen peroxide and hydroxyl radical was assayed as 29.24 mg mL−1 and 46.04 mg mL−1, respectively. Addition to the experimental studies, DFT, molecular docking, and ADME calculations were performed to determine antioxidant, biological activity, and drug properties of two main phenolic components of A. virgatum which are cinnamic acid and ferulic acid. DFT calculations were executed at B3LYP/6–311 + + G(d,p) level in Gaussian 16 software. The HAT, SET-PT, SPLET mechanisms, and the spin density analyses of the main components were investigated in detail. Molecular docking studies of the investigated main components were executed on the antioxidant proteins in Schrodinger 2020–3 program. Additionally, ADME properties of the mentioned main components were determined via QikProp module in the Schrodinger software. All theoretical studies showed that ferulic acid had better antioxidant, biological, and drug activities than cinnamic acid.

Journal ArticleDOI
István Hargittai1Institutions (1)
Abstract: Kozo Kuchitsu (1927‒2021) was a Professor of Chemistry at Tokyo University and, upon his retirement, at several other schools. He was also one of the leading electron diffraction researchers of the determination of molecular structure. He greatly contributed to the enhancement of the accuracy of structure determination. His activities had a significant impact in the international community of structural chemistry.

Posted ContentDOI
Abstract: In this study, we design a series of bridged energetic compounds based on pyrazolo[3,4-d][1,2,3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol−1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which significantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s−1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high-energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

Journal ArticleDOI
Abstract: Molecular engineering of dyes has become a popular and most successful approach towards improvement of photovoltaic power conversion efficiency of dye-sensitized solar cells (DSSCs). We report the geometrical, optical, and electronic properties for para-substituted triphenylamine (TPA)-based dyes with D-π-π-A architecture. Results were realized through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. We used B3LYP/6–31 + G(d,p) and CAM-B3LYP/6–31 + G(d,p) level of theory for DFT and TD-DFT, respectively. Six electron-donating (ED) and electron-withdrawing (EW) groups were symmetrically grafted to the para-direction of the phenyl rings. Two anchoring groups namely: cyanoacrylic acid (CA) and hydantoin (HY) were used. Excellent relationships between electronic energies and the Hammett constants (σp) have been reported. The results show that variation of both anchoring groups and substituents significantly affect the absorption of the dyes; maximum absorption for CA dyes was found ranging between 514–571 nm and 470–503 nm for ED and EW groups, respectively, while for HY dyes demonstrated maximum absorption between 502–537 nm and 480–496 nm for ED and EW, respectively. A linear correlation between σp and λmax with R2 > 0.97 was obtained. In addition, the mapping of the HOMO and LUMO energies suggests the intramolecular charge transfer and a strong electronic coupling between dye and semiconductor. Our theoretical calculations show that electron-donating substituents enhance the optoelectronic properties of the dyes. Analysis of chemical descriptors suggests that dyes containing alternative anchoring group HY substituted with –NH2 and –N(CH3)2 may demonstrate improved performance of DSSCs.

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