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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Synthesis, crystal structure and characterisation of aquamagnesium phthalocyanine-MgPc(H2O). The origin of an intense near-IR absorption of magnesium phthalocyanine known as 'X-phase'
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Synthesis, crystal structure and characterisation of aquamagnesium phthalocyanine-MgPc(H2O). The origin of an intense near-IR absorption of magnesium phthalocyanine known as 'X-phase'

机译：水镁酞菁-MgPc（H2O）的合成，晶体结构和表征。酞菁镁被称为“ X相”的强烈近红外吸收的起因

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The crystals of a triclinic modification of MgPc(H2O) were obtained by dissolving MgPc in benzonitrile with a small amount of water and slow recrystallization at about 80 degreesC. In the crystal there are two independent MgPc(H2O) molecules in the asymmetric unit. The independent molecules are very similar, the 4 + 1 coordinated central magnesium atom is significantly displaced from the N-4-isoindole plane of the distorted Pc rings (similar to 0.45 Angstrom) toward the oxygen atom of coordinated water molecules. The geometry of the MgPc(H2O) molecule in the crystal (C-1-symmetry) is compared with the ab initio full-optimised geometry (C-4v) that corresponds to the conformation of the molecule in solution. In contrast to the monoclinic modification of MgPc(H2O), which is not near-IR active, this triclinic modification shows an intense broad absorption band in this spectral region that is very similar to that observed in the solid state spectrum of beta-MgPc. The near-IR absorption is characteristic only for the solid state samples since the spectra of MgPc(H2O) and beta-MgPc in pyridine solution are similar and show only one intense Q band with characteristic splitting due to the vibronic coupling in the excited state. The intense absorption band observed in the spectrum of solid state of MgPc(H2O) as well as in the spectrum of beta-MgPc originates from the arrangement of the molecules in dimers with strong pi-pi interactions between the distorted Pc macrorings. The molecular distortion (reduction in the symmetry C-4v --> C-1) lifts the double degeneracy of the excited state. (C) 2003 Elsevier Science Ltd. All rights reserved. [References: 80]
机译：MgPc（H2O）的三斜晶修饰晶体是通过将MgPc溶于少量水并在约80℃下缓慢重结晶而制得的。在晶体中，不对称单元中有两个独立的MgPc（H2O）分子。独立分子非常相似，4 +1配位的中心镁原子从扭曲的Pc环的N-4-异吲哚平面（类似于0.45埃）明显移向配位水分子的氧原子。将晶体中MgPc（H2O）分子的几何形状（C-1对称性）与对应于溶液中分子构象的从头开始的完全优化的几何形状（C-4v）进行比较。与不具有近红外活性的MgPc（H2O）的单斜晶修饰相反，这种三斜晶修饰在此光谱区显示出很强的宽吸收带，这与在β-MgPc固态光谱中观察到的非常相似。由于吡啶溶液中的MgPc（H2O）和β-MgPc的光谱相似，并且由于在激发态下发生的电子耦合，仅显示一个强Q带，并具有特征性的分裂，因此近红外吸收仅对固态样品具有特征。在MgPc（H2O）固态光谱和β-MgPc光谱中观察到的强烈吸收带源自扭曲的Pc大环之间具有强pi-pi相互作用的二聚体中的分子排列。分子畸变（对称性C-4v降低-> C-1）提升了激发态的双重简并性。 （C）2003 Elsevier ScienceLtd。保留所有权利。 [参考：80]

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