【摘 要】
：
Novel stable high-spin molecules possessing three different arranging fashions were designed with -(.) N-S-as a spin-containing (SC) fragment, an aromatic group
【机 构】
：
Faculty of Material and Chemical Engineering,Faculty of Chemistry
论文部分内容阅读
Novel stable high-spin molecules possessing three different arranging fashions were designed with -(.) N-S-as a spin-containing (SC) fragment, an aromatic group, such as benzene (1), pyridine (2), pyridazine (3), pyrimidine (4), pyrazine (5) or triazine (6) as end groups (EG), and phenyl as a ferromagnetic coupling (FC) unit.The effects of different EG on the spin multiplicities of the ground states and their stabilities were investigated by means of the AM1-CI approach. All the investigated molecules corresponded to the FC and possessed high-spin ground states. The spin on the two atoms of the SC fragment was not in agreement with the delocalization results in the specific stability of -(.) N-S-. In those molecules, the stabilities of the triplet states decreased when the distance between the atoms of central SC fragments (-N-) increased. The stabilities of the triplet states of compounds 1a-n, 1b-n and 1c-n, with heterocycles as EG were higher than those of the triplet states of those compounds with phenyl as EG. Furthermore, the stabilities of the triplet states of the compounds with pyrimidine and triazine as EG were higher than those with pyridine, pyridazine or pyrazine as EG.
其他文献
The crystal structure of the title compound (C15H17N7, Mr = 295.36) has been determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, s
Taking the Konopelchenko-Dubrovsky system as a simple example, some families of rational formal hyperbolic function solutions, rational formal triangular period
Reactions of 1,3-bis(pyridyl-4-ylthio)propan-2-one L and CoCl2·6H2O under dif- ferent conditions gave two new cobalt(II)-chloride-L complexes with distinct str
Simultaneous thermogravimetry-differential thermal analysis (TG-DTA) was used to study the kinetics and the degradation of magnesium salicylate(C14H10MgO6) in a
By integrating the concept of cooperative approach, an extension of the fast annealing coevolutionary algorithm is presented in this paper. It outperformed the
A modified Stober method has been developed which permits the controlled growth of spherical hollow spheres with diameters between 197 and 208 nanometers by con
从成核率的实验数据出发,对饱和蒸汽压力进行计算拟合并应用于经典成核理论.在计算过程中,采用了最新发展的成核率模型,其中考虑了真实气体效应和核子曲率对表面张力的影响.
A brief introduction to the characteristic set method is given for solving algebraic equation systems and then the method is extended to algebraic difference sy
The title compound 2-(4′-methylphenoxy)-5,8,9-trimethyl-3-phenyl thieno[3′,2′:5,6]pyrido[4,3-d]pyrimidin-4(3H)-one hydrochloride (C26H23Cl4N3O2S, Mr = 583.33
The title compound 2-ethoxy-spiro[2H-1,4,2-benzoxazaphosphorine-3(4H),1'-cyc- loheptane] 2-oxide (C15H22NO3P) was synthesized by the Mannich-type reaction of o-