Yulan Zhu

Synthesis of a Pentalene Centered Polycyclic Fused System

A novel pentalene-centered polycyclic 24π-electron system, IB1, was synthesized via a Pd-catalyzed homocoupling reaction. The geometry structure was studied by X-ray diffraction and theoretical method. The HOMO level of IB1 was studied by electrochemical experiment and DFT methods. The IB1 molecule shows a strong electro-donating property and can form a charge transfer complex with electro-acceptor TCNQ, indicating fascinating potential in the field of organic electronics.

Copper acetate monohydrate: a cheap but efficient oxidant for synthesizing multi-substituted indolizines from pyridinium ylides and electron deficient alkenes

We report a highly practical one-pot method for synthesizing multi-substituted indolizines from α-halide carbonyl compounds, pyridines and electron deficient alkenes in the presence of copper acetate monohydrate and sodium acetate in DMF. A variety of function groups are tolerable in standard reaction conditions, including aldehyde. 36 examples were presented. The yield of indolizine was from moderate to high. Furthermore, multi-substituted indolizines can be prepared at gram scale by this method.

Theoretical investigation of electronic structures and excitation energies of doubly N-confused porphyrin and its group 11 transition metal (III) complexes

Density functional theory is carried out to study cis-doubly N-confused porphyrin and its metal (Cu3+, Ag3+, and Au3+) complexes. The electronic structures and bonding situations of these molecules have been investigated by using the natural bond orbital analysis and the topological analysis of the electron localization function. We have studied the electronic spectra of cis-doubly N-confused porphyrin and its metal complexes with time-dependent density functional theory. The introduction of group 11 transition metals leads to blueshifts of their electronic spectra with respect to that of cis-doubly N-confused porphyrin. In particular, the absorption spectra of the copper complex show some weak Q bands that mainly arise from a combination of ligand-to-metal charge transfer and ligand-to-ligand charge transfer transitions. The relativistic time-dependent density functional theory with spin-orbit coupling calculations indicates that the effects of spin-orbit coupling on the excitation energies of the copper and silver complexes are so small that it is safe enough to neglect spin-orbit interactions for these two complexes. However, it has a significant effect on the absorption spectra of the gold complex.

Two M(II)-1,5-NDS-dafo supramolecular architectures (M = Cu, Cd): syntheses, structures, and photoluminescence properties

Under hydrothermal conditions, reaction of Cu(II)/Cd(II) salts with 1,5-naphthalenedisulfonate (1,5-NDS) and 4,5-diazafluoren-9-one (dafo) afforded [Cu(dafo)2(1,5-NDS)]n (1) and [Cd(dafo)2(1,5-NDS)]n (2), respectively. The compounds were characterized by elemental analysis, IR, PXRD, TG-DSC, and single-crystal X-ray diffraction. Both 1 and 2, which are the first M(II)-1,5-NDS-dafo systems, exhibit 3-D supramolecular structures generated by 1-D chains via C–H⋯O hydrogen bonds and π–π interactions. Solid-state photoluminescence properties of both 1 and 2 were investigated with emission bands at 426–496 nm (λ ex = 280, 270 nm for 1 and 2, respectively).