Two novel 2′-hydroxychalcone derivatives (i.e., M1 and M2) are explored in this work. We mainly focus on investigating the effects of photoexcitation on hydrogen bonds and on the excited-state intramolecular proton transfer (ESIPT) process. On the basis of calculations of electrostatic potential surface and intramolecular interactions, we verify the formation of hydrogen bond O1 H2···O3 in both S0 and S1 states. Exploring the ultraviolet–visible spectra in the liquid phase, our simulated results reappear in the experimental phenomenon. Analyzing molecular geometry and infrared stretching vibrational spectra, we confirm O1 H2···O3 is strengthened for both M1 and M2 in the S1 state. We further confirm that charge redistribution facilitates ESIPT tendency. Constructing potential energy curves, we find the ultrafast ESIPT behavior for M1, which is because of the deficiency of side hydroxyl moiety comparing with M2. This work makes a reasonable affiliation of the ESIPT mechanism for M1 and M2. We wish this paper could facilitate understanding these two novel systems and promote their applications. 相似文献
In this paper, we consider an elastic beam equation with delay, source term, and boundary conditions together with some suitable initial data. Using the Faedo-Galerkin approximation and some estimates, we get the local existence of solution. Moreover, we obtain the finite time blow-up of solution by constructing suitable Lyapunov functionals. 相似文献
Alkynes cycloaddition reactions are powerful tools for constructing cyclic molecules with optimal atom efficiency, but these reactions cannot proceed at ambient temperature without transition-metal catalysts. In this work, a heterobimetallic complex featuring an Nb–Fe triple bond, Nb(iPrNPMe2)3Fe–PMe3, has been evaluated as the potential catalyst for acetylene cycloaddition, using density functional theory. The calculated results show that the singlet-state (i.e. ground-state) Nb(iPrNPMe2)3Fe–PMe3 can be applied to benzene synthesis, but is not suitable for cyclobutadiene. Benzene can be obtained easily at room temperature and is the unique product on the singlet potential surface. The irradiation of infrared-red light can drive the excitation of singlet Nb(iPrNPMe2)3Fe–PMe3 to its triplet state. Both benzene and cyclobutadiene can be formed on the triplet reaction potential surface due to their low energy barriers. Therefore, Nb(iPrNPMe2)3Fe–PMe3 is a potential high reactivity heterobimetallic catalyst for the cyclotrimerization of alkynes. In the reaction process, the catalytic active site of Nb(iPrNPMe2)3Fe–PMe3 moves from niobium to iron. 相似文献
In drug discovery and development, it is very important to investigate the plasma protein binding (PPB) of a drug to better understand its in vivo fate. In this study, a rapid and low-cost solid-phase extraction (SPE) method was developed for determining the PPB. With this method, the total protein recovery of a blank human plasma sample was 83.7 %. The unbound drug was easily adsorbed by an ODS C18 SPE column, and the recovery of three known drugs was more than 90 %. Their PPBs obtained by the SPE were identical to the value reported by conventional techniques. In addition, more than 90 % of 4-amino-2-trifluoromethyl-phenyl retinate (ATPR), which is a novel all-trans retinoic acid derivative (ATRA), was bound to human plasma protein as determined by SPE, and this value was comparable with that obtained by our previously described gel filtration-based method. Considering its versatility, speed of separation, and low cost, SPE is a rapid and economical method for measuring PPB.