化学
拉曼光谱
密度泛函理论
金属
分子
红外光谱学
谱线
晶体结构
分子振动
离子
物理化学
结晶学
计算化学
有机化学
光学
物理
天文
作者
Darya Klyamer,Tamara V. Basova,Павел О. Краснов,A. S. Sukhikh
标识
DOI:10.1016/j.molstruc.2019.04.032
摘要
In this work, the effect of fluorosubstitution in metal phthalocyanines (MPc) on their molecular structure and vibrational spectra is studied. For this purpose, the IR- and Raman spectra of unsubstituted (FePc), tetrafluorosubstituted (FePcF4) and hexadecafluorosubstituted iron phthalocyanines as well as isotopic wavenumber shifts upon 15N substitution in FePc and FePcF4 were investigated experimentally and theoretically. The calculated geometries of molecules were compared with the experimental crystallographic data obtained by the single crystal structure refinement. The density functional theory (DFT) calculations were used for the analysis of IR- and Raman spectra of these three derivatives. Several groups of vibrations most sensitive to fluorosubstitution have been revealed. Apart from the influence of F-substitution, the effect of different central metal ions (M = Cu, Co, Zn, Fe, Pd, VO, Pb) on the structure and vibrational spectra of MPc, MPcF4 and MPcF16 is also discussed.
科研通智能强力驱动
Strongly Powered by AbleSci AI