Research on 6-Methoxyindole

The IUPAC name of 6-Methoxyindole is 6-methoxy-1H-indole. With the CAS registry number 3189-13-7, it is also named as 1H-Indole, 6-methoxy-. The product's categories are Blocks; Indoles Oxindoles; Indole / Indoline / Oxindole; Indole and Indoline; Pharmacetical; Pyrroles & Indoles; Indoles; Indole Series; Simple Indoles; Indole; Pyrroles Indoles; Building Blocks; Heterocyclic Building Blocks. Besides, it is white shiny crystals, which should be stored in closed, cool and dry place. It is light sensitive. In addition, its molecular formula is C9H9NO and molecular weight is 147.18.

Apart from theab initio predicted energy ordering, ad-ditional evidence regarding the question, if the observed statehas characteristics of an Laor Lb state, is the orientation of the TDM vector. According to the experimental findings the sign ofθis positive and hence the observed state is Lb-like. The ab initio calculations, however, predictθto be negative what would be a signature of an 1La state. We have shown recently that the orientation of the TDM in special cases extremely depends on the geometry of the electronic states involved.

This is also the case for 6-Methoxyindole(CAS NO:3189-13-7). The contributions to the La and the Lb are heavily mixed for both states which is also mir-rored by the excited state geometry of the S1. Slight geometry changes might influence the relative influence of contributions and thus have a pronounced effect on the electronic nature of the respective states. Therefore, we believe that the quite dif-ferent orientation in the ab initio calculation compared to the experiment might be a consequence of vibrational averaging of the equilibrium structure.

From the experimental point of view, the interpretation of the results is less ambiguous. A strong evidence for a pos-itive sign ofθ, and hence for the 1Lb, is the orientation of the TDM vector from the spectra of the deuterated species. In total 7 spectra were analyzed and for all of themθcould be determined with high accuracy. The correct assignment of the spectra to the respective isotopomers is based on the ro-tational constants and supported by the additivity of the zero point energy shifts and the TDM orientation. Further experi-mental results pointing towards the S1 being the 1Lb,arethe excitation energies of the lowest two excited singlet states. 

In 5-methoxyindole, the energetic gap between 1Lband 1La in-creases to 3088 cm−1 compared to indole. This is mainly due to a strong redshift of the 1Lb state, while the 1La is not influenced significantly. As shown in a number of stud-ies the energetic position of the 1La state is not perturbed much by methyl- or methoxy substituents and from linear dichroism measurements it is known that in 6-Methoxyindole the en-ergetic gap is of the same magnitude. With this in view, it is rather unlikely that changing the position of the methoxy group from 5 to 6 results in a dramatic redshift of the 1La, while the 1Lb is shifted to the same extent to higher en-ergies. Interestingly, the ab initio excitation energies are in good agreement with the experiment, in spite of the other discrepancies.

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