A convenient synthesis of 3-aryl-5-methylidene-2-thiohydantoins

3-Aryl-5-methylidene-2-thiohydantoins were constructed in one-pot reaction of aryl isothiocyanates and 3-morpholino- alanine in alkaline medium with the subsequent treatment with boiling hydrochloric acid.     

Coupled channel description of O+Nd scattering around the Coulomb barrier using a complex microscopic potential

Angular distributions of elastic scattering and inelastic scattering from 2⁺₁ state are measured for ¹⁶O+^142,144,146Nd systems at several energies in the vicinity of the Coulomb barrier. The angular distributions are systematically analyzed in coupled channel framework. Renormalized double folded real optical and coupling potentials with DDM3Y interaction have been used in the calculation. Relevant nuclear densities needed to generate the potentials are derived from shell model wavefunctions. A truncated shell model calculation has been performed and the calculated energy levels are compared with the experimental ones. To simulate the absorption, a ‘hybrid’ approach is adopted. The contribution to the imaginary potential of couplings to the inelastic channels, other than the 2⁺₁ target excitation channel, is calculated in the Feshbach formalism. This calculated imaginary potential along with a short ranged volume Woods–Saxon potential to simulate the absorption in fusion channel reproduces the angular distributions for ¹⁶O+¹⁴⁶Nd quite well. But for ¹⁶O+^142,144Nd systems additional surface absorption is found to be necessary to fit the angular distribution data. The variations of this additional absorption term with incident energy and the mass of the target are explored.     

Scalar and axial-vector mesons

Almost thirty years ago, Penny G. Estabrooks asked “Where and what are the scalar mesons?” (P. Estabrooks, Phys. Rev. D 19, 2678 (1979)). The first part of her question can now be confidently responded (E. van Beveren et al., Z. Phys. C 30, 615 (1986)). However, with respect to the “What” many puzzles remain unanswered. Scalar and axial-vector mesons form part of a large family of mesons. Consequently, though it is useful to pay them some extra attention, there is no point in discussing them as isolated phenomena. The particularity of structures in the scattering of --basically-- pions and kaons with zero angular momentum is the absence of the centrifugal barrier, which allows us to “see” strong interactions at short distances. Experimentally observed differences and similarities between scalar and axial-vector mesons on the one hand, and other mesons on the other hand, are very instructive for further studies. Nowadays, there exists an abundance of theoretical approaches towards the mesonic spectrum, ranging from confinement models of all kinds, i.e., glueballs, and quark-antiquark, multiquark and hybrid configurations, to models in which only mesonic degrees of freedom are taken into account. Nature seems to come out somewhere in the middle, neither preferring pure bound states, nor effective meson-meson physics with only coupling constants and possibly form factors. As a matter of fact, apart from a few exceptions, like pions and kaons, Nature does not allow us to study mesonic bound states of any kind, which is equivalent to saying that such states do not really exist. Hence, instead of extrapolating from pions and kaons to the remainder of the meson family, it is more democratic to consider pions and kaons mesonic resonances that happen to come out below the lowest threshold for strong decay. Nevertheless, confinement is an important ingredient for understanding the many regularities observed in mesonic spectra. Therefore, excluding quark degrees of freedom is also not the most obvious way of describing mesons in general, and scalars and axial-vectors in particular.     

Irn(n=2-25)团簇基态结构的遗传算法研究

用遗传算法结合Gupta紧束缚模型势研究了Irn(n=2-25)团簇的基态结构.分析了Irn(n=2-25)团簇的基态结构随团簇尺寸的变化规律.计算结果表明,Irn(n=2-25)团簇的每个原子的平均束缚能和平均第一近邻随团簇尺寸的增加而增大,以总束缚能的二阶差分为判据,Irn(n=2-25)团簇的幻数是4、7、9、13、15、19、23.     

CuX(X=Al, Ga, In)分子的势能函数与稳定性的密度泛函研究

根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In) 分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie 函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为 CuAl＞CuGa＞CuIn.     

Bipyridinophane‐containing conjugated polymers modulated with an intramolecular aromatic C?H/π interaction

Bipyridinophane–fluorene conjugated copolymers have been synthesized via Suzuki and Heck coupling reactions from 5,8‐dibromo‐2,11‐dithia[3]paracyclo[3](4,4′)‐2,2′‐bipyridinophane and suitable fluorene precursors. Poly[2,7‐(9,9‐dihexylfluorene)‐co‐alt‐5,8‐(2,11‐dithia[3]paracyclo[3](4,4′)‐2,2′‐bipyridinophane)] ( P7 ) exhibits large absorption and emission redshifts of 20 and 34 nm, respectively, with respect to its planar reference polymer Poly[2,7‐(9,9‐dihexylfluorene)‐co‐alt‐1,4‐(2,5‐dimethylbenzene)] ( P11 ), which bears the same polymer backbone as P7 . These spectral shifts originate from intramolecular aromatic C? H/π interactions, which are evidenced by ultraviolet–visible and ¹H NMR spectra as well as X‐ray single‐crystal structural analysis. However, the effect of the intramolecular aromatic C? H/π interactions on the spectral shift in poly[9,9‐dihexylfluorene‐2,7‐yleneethynylene‐co‐alt‐5,8‐(2,11‐dithia[3]paracyclo[3](4,4′)‐2,2′‐bipyridinophane)] ( P10 ) is much weaker. Most interestingly, the quenching behaviors of these two conjugated polymers are largely dependent on the polymer backbone. For example, the fluorescence of P7 is efficiently quenched by Cu²⁺, Co²⁺, Ni²⁺, Zn²⁺, Mn²⁺, and Ag⁺ ions. In contrast, only Cu²⁺, Co²⁺, and Ni²⁺ ions can partially quench the fluorescence of P10 , but much less efficiently than the fluorescence of P7 . The static Stern–Volmer quenching constants of Cu²⁺, Co²⁺, and Ni²⁺ ions toward P7 are of the order of 10⁶ M^?1, being 1300, 2500, and 37,300 times larger than those of P10 , respectively. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 4154–4164, 2006     

CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究

本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.