Carbon nitrides are organic compounds consisting only of carbon and nitrogen atoms. These materials are organic semiconductors. Due to its hydrogen-bonding motifs and electron-rich …

g-C3N4是一种典型的 聚合物半导体，其结构中的CN原子以 sp2杂化 形成高度 离域 的π 共轭体系。 其中Npz轨道组成g-C3N4的最高占据 分子轨道 （HOMO），Cpz轨道组成最低未占据分子 …

2007年7月1日 · In this work, the low-lying electronic states of m-C 2 N 4 and its ions have been investigated using the CASSCF and DFT (B3LYP)/CCSD (T) methods. The Mulliken …

2011年12月4日 · Diisocyanodiazene | C2N4 | CID 54339325 - structure, chemical names, physical and chemical properties, classification, patents, literature, biological activities, …

Results from molecular orbital analysis demonstrate that the formation of the delocalized π MOs and the ρ-radial and σ-tangential MOs plays a critical role in stabilizing the structures of lowest …

We carried out the computational studies on the geometric and electronic properties of electronic states of metastable C (2)N (4) (m-C (2)N (4)) and corresponding ions using the CASSCF and …

2007年8月1日 · We carried out the computational studies on the geometric and electronic properties of electronic states of metastable C (2)N (4) (m-C (2)N (4)) and corresponding ions …

2010年7月21日 · The second-order generalized Van Vleck perturbation theory (GVVPT2) variant of multireference perturbation theory was used to investigate the ground and low-lying excited …

Results indicate that fullerene cages D5h (8149)-C 70 and D3h (14246)-C 74 obeying the isolated pentagon rule and C2 (10612)-C 72 featured with one pentalene moiety were the most …

Dehydrotetrazine | C2N4 | CID 129788498 - structure, chemical names, physical and chemical properties, classification, patents, literature, biological activities, safety/hazards/toxicity …