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31.
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
32.
In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC4H3X ( 1 X ), SiC4H2X2 ( 2 X ), SiC4HX3 ( 3 X ), and SiC4X4 ( 4 X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔEs-t, a possible indication of stability), and band gap (ΔEH-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 X > 1 X > 3 X > 4 X . Precedence of 2 X over 1 X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 I and 4 F . The trend of divalent angle () for each X is 4 X > 1 X > 3 X > 2 X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔEs-t and ΔEH-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry. 相似文献
33.
Paul S. Wesson 《General Relativity and Gravitation》2003,35(1):111-119
Results from 5D induced-matter and membrane theory with null paths are extended to show that a particle obeys the 4D Klein-Gordon equation but with a variable mass. The Dirac equation also follows, but raises concerns about 4D quantization in the two natural 5D gauges, and reopens the question of a Regge-like trajectory for the spin angular momenta and squared masses of gravitationally-dominated systems. 相似文献
34.
Nobuaki Obata 《Acta Appl Math》1997,47(1):49-77
A general theory of operators on Boson Fock space is discussed in terms of the white noise distribution theory on Gaussian space (white noise calculus). An integral kernel operator is generalized from two aspects: (i) The use of an operator-valued distribution as an integral kernel leads us to the Fubini type theorem which allows an iterated integration in an integral kernel operator. As an application a white noise approach to quantum stochastic integrals is discussed and a quantum Hitsuda–Skorokhod integral is introduced. (ii) The use of pointwise derivatives of annihilation and creation operators assures the partial integration in an integral kernel operator. In particular, the particle flux density becomes a distribution with values in continuous operators on white noise functions and yields a representation of a Lie algebra of vector fields by means of such operators. 相似文献
35.
36.
关于一类二次哈密尔顿系统在二次扰动下的极限环个数问题 总被引:2,自引:0,他引:2
本文研究了一类具有两个鞍点和一个中心的通用二次哈密尔顿向量场在二次扰动下的三参数开折,证明极限环的最小上界为2。 相似文献
37.
Nagendranath Mahata V. Vishwanathan 《Journal of molecular catalysis. A, Chemical》1997,120(1-3):267-270
Kinetics of vapor phase hydrogenation of phenol to cyclohexanone over Pd/MgO system has been studied in a flow microreactor under normal atmospheric pressure. The reaction rate is found to be negative order with respect to the partial pressure of phenol and has increased from −0.5 to 0.5 with increasing temperature (473 to 563 K). The apparent activation energy (Ea) of the process is found to be close to 65 kJ per mol. On the basis of kinetic results a surface mechanism is proposed. 相似文献
38.
39.
许明浩 《武汉大学学报(理学版)》1996,(1)
讨论如下Hilbert空间中的半线性随机发展方程的Cauchy问题 dy(t)=[Ay(t) f(t,y(t))]dt G(t,y(t))dw(t) y(O)=V_u的适度解的存在唯一性,在更一般的条件下,得到了该问题的适度解的存在唯一性。 相似文献
40.
本文给出了混合型多项式Hammerstein积分方程正解的迭代求法,并将所得结果应用到二阶非线性常微分方程的边值问题 相似文献