化学
邻苯二甲腈
含时密度泛函理论
密度泛函理论
三聚体
电子顺磁共振
结晶学
激发态
圆二色性
质谱法
光化学
酞菁
计算化学
核磁共振
二聚体
有机化学
核物理学
物理
色谱法
作者
Benjamin Marx,Briana R. Schrage,Christopher J. Ziegler,Victor N. Nemykin
标识
DOI:10.1142/s1088424623500050
摘要
Metal-free, magnesium, titanyl, and vanadyl tetrapyrazinoporphyrazines substituted with eight 2,6-diisopropylphenoxy groups at the peripheral positions were prepared and characterized by NMR, UV-Vis, magnetic circular dichroism (MCD), and mass spectrometry methods. In addition, the Pc (2,6iPrPhO)8 VO complex was characterized by EPR spectroscopy and X-ray crystallography. Reaction between TiCl 4 with 4,5-(2,6-diisopropylphenoxy)phthalonitrile in N,N-dimethylaminoethanol resulted in the formation of a red open-chain trimer, which was characterized by mass spectrometry and X-ray crystallography. Electronic structures of new compounds and their excited state properties were probed by Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) methods.
科研通智能强力驱动
Strongly Powered by AbleSci AI