Comparison of Cu Cu and Cu clusters as potential antioxidants: A theoretical quest.

Context: Herein, we compare and contrast the dual roles of Cu clusters (n = 3, 5, and 7 atoms) in scavenging or generating RO free radicals from ROH at the theoretical levels (where R = H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). This investigation is performed in water media to mimic the actual environment in the biological system. In the presence of the Cu clusters, bond dissociation energy (BDE) of RO-H and R-OH is reduced.

Synergistic performance of a new bimetallic complex supported on magnetic nanoparticles for Sonogashira and C-N coupling reactions.

This paper describes the synthesis of a novel Cu-Ni bimetallic system comprising of magnetic nanoparticles, as the core, and 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole (4-ABPT), as a conjugated bridge, between nickel and copper species. With low Cu and Ni loading (0.06 mol% Ni, 0.

Efficient Suzuki coupling over novel magnetic nanoparticle: FeO/L-(+)-tartaric acid/Pd(0).

A new eco-friendly catalytic system is devised for C-C bond formation through Suzuki coupling, using an impressive nanocatalyst (FeO/L-(+)-tartaric acid/Pd-NPs). It contains immobilized palladium (0) onto magnetite nanoparticles, stabilized by tartaric acid, and is characterized by FT-IR, XRD, EDS, SEM, TEM, TGA, and VSM. The catalyst is used in an efficient synthesis of biaryls in EtOH/HO (1:1), in the presence of KCO.

Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory.

In this computational survey, substituent effects of group 17 on the stability (singlet-triplet energy gaps, ΔE) and reactivity of singlet (s) and triplet (t) forms of 2-germabicyclo[1.1.1.

Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT.

Substitution effects on stability (ΔΕ) of novel singlet and triplet forms of bicyclo[2.2.1]hepta-7-silylenes are compared and contrasted, at B3LYP/6-311++G** level of theory.

New pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole, by DFT.

We have investigated the pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole (1, 2, 3, and 4, respectively), at the M06/6-311++G** level of theory. Optimization and vibrational frequency calculations of ground states (GS) and transition states (TS) are performed to identify Gibbs free energies and nature of stationary points, respectively. Two possible pathways of stability for 1-4 are compared and contrasted which entail dimerization through hydrogen bonding (HB) and covalent bonding (CB).

Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT.

Substituent effects on stability (assumed as the singlet and triplet energy gaps, ΔΕ) of novel 1,4-disubstituted-tetrazole-5-vinylidene germylenes (normal, 1) and their corresponding 1,3-disubstituted-tetrazole-5-vinylidene germylenes (abnormal, 2) are computed and compared, at B3LYP/6-311++G** and M06/6-311++G**, where R = H, CN, CF, F, SH, CH, OMe, and OH. Interestingly, every triplet vinylidene germylene shows more stability than its corresponding singlet. Also, every triplet abnormal isomer (2) emerges to be more stable than its corresponding normal (1).

Theoretical descriptions of novel triplet germylenes M-Ge-M-M (M = H, Li, Na, K; M = Be, Mg, Ca; M = H, F, Cl, Br).

In a quest to identify new ground-state triplet germylenes, the stabilities (singlet-triplet energy differences, ΔE) of 96 singlet (s) and triplet (t) M-Ge-M-M species were compared and contrasted at the B3LYP/6-311++G**, QCISD(T)/6-311++G**, and CCSD(T)/6-311++G** levels of theory (M = H, Li, Na, K; M = Be, Mg, Ca; M = H, F, Cl, Br). Interestingly, F-substituent triplet germylenes (M = F) appear to be more stable and linear than the corresponding Cl- or Br-substituent triplet germylenes (M = Cl or Br). Triplets with M = K (i.

Biopolymer nanocomposite films reinforced with nanocellulose whiskers.

A xylan nanocomposite film with improved strength and barrier properties was prepared by a solution casting using nanocellulose whiskers as a reinforcing agent. The 13C cross-polarization magic angle spinning (CP/MAS) nuclear magnetic resonance (NMR) analysis of the spectral data obtained for the NCW/xylan nanocomposite films indicated the signal intensity originating from xylan-cellulose interactions. Qualitatively, the spectral data obtained for the NCW/xylan nanocomposite films indicated that the amount of xylan adsorbed to cellulose increases with the addition of NCW.