Theoretical study on the H-atom abstraction reactions of pentanol + HȮ, part I: five branched pentanol isomers.

The chemical kinetic studies of hydrogen atom (H-atom) abstraction reactions by hydroperoxyl (HȮ) radicals from five branched pentanol isomers, including 3-methyl-1-butanol, 2-methyl-1-butanol, 1,1-dimethyl-1-propanol, 1,2-dimethyl-1-propanol, and 2,2-dimethyl-1-propanol were investigated systematically through high-level calculations. Geometry optimization, frequency analysis, and zero-point energy (ZPE) corrections were performed for six reactants, twenty-three transition states (TSs), and twenty-four products at the M06-2X/6-311++G(d,p) level of theory. The intrinsic reaction coordinate calculation was performed at the same level of theory to confirm the transition state connection.

Theoretical investigation on isomerization and decomposition reactions of pentanol radicals-part II: linear pentanol isomers.

High-level calculations are conducted for studying the kinetics of three linear pentanol radicals generated through H-atom abstraction reactions. The species involved are optimized using the M06-2X/6-311++G(d,p) level of theory, while a relaxed scan at the M06-2X/6-31g level of theory with 10° increments is used for the hindrance potential for low-frequency torsional modes. Single-point energies for all stationary points are obtained through the QCISD(T) and MP2 methods in combination with cc-pVDZ, cc-pVTZ, and cc-pVQZ basis sets, which can be extrapolated to the complete basis set (CBS) limit.

Theoretical Investigation on the H Atom Abstraction Reaction from C1-C4 Alkanes and Alkenes by ṄH Radicals.

The H atom abstraction reactions from alkanes and alkenes by ṄH are decisive in predicting the combustion characteristics of NH/CxHy binary fuels. Theoretical investigation is carried out on the energy barriers of H atom abstraction reactions from C1-C4 alkanes/alkenes by ṄH radicals at the QCISD(T)/CBS//M06-2/6-311++G(d,p) level of theory. Single-point energies of each species are computed using QCISD(T)/cc-pVDZ, TZ level of theories with basis set corrections from MP2/cc-pVDZ, TZ, and QZ methods.

Theoretical investigation on isomerization and decomposition reactions of pentanol radicals-part I: branched pentanol isomers.

Theoretical investigations on the kinetics of decomposition and isomerization reactions for five types of branched pentanol radicals are carried out in this work. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all reactants, transition states, and products, while the hindrance potentials for the lower frequency modes in all of the species were obtained through a relaxed scan with an increment of 10° at the M06-2X/6-31G level of theory. Single-point energies of all species were determined at the QCISD(T)/cc-pVDZ, TZ level of theories with basis set corrections from MP2/cc-pVDZ, TZ, QZ methods.

A highly effective "naked eye" colorimetric and fluorimetric curcumin-based fluorescent sensor for specific and sensitive detection of HO and .

Hydrogen peroxide (HO) is involved in many important tasks in normal cell metabolism and signaling. However, abnormal levels of HO are associated with the occurrence of several diseases. Therefore, it is important to develop a new method for the detection of HO and .

A novel predictive strategy for the incidence of postoperative neurocognitive dysfunction in elderly patients with mild cognitive impairment.

Preoperative levels of cognition-related biomarkers and intraoperative cerebral ischemia and hypoxia might cause postoperative neurocognitive dysfunction (PND). The aim of this study was to evaluate the predictive ability of preoperative plasma biomarkers along with cerebral oxygen saturation (SctO) for the incidence of PND in elderly patients with mild cognitive impairment (MCI). A total of 210 patients aged 65-80 years undergoing spinal surgery were randomly assigned to three groups ( = 70 each): propofol, sevoflurane, and propofol/sevoflurane as anesthesia maintenance protocols.

Asiaticoside suppresses collagen expression and TGF-β/Smad signaling through inducing Smad7 and inhibiting TGF-βRI and TGF-βRII in keloid fibroblasts.

Asiaticoside (ATS) isolated from the leaves of Centella asiatica possesses strong wound-healing properties and reduces scar formation. However, the specific effects of asiaticoside on the formation of keloidal scars remain unknown. In the present study, we evaluated the in vitro effects of asiaticoside on the proliferation, collagen expression, and transforming growth factor (TGF)-β/Smad signaling of keloid-derived fibroblasts.