Mishra, S. K.; Mishra, P. C. published the article 《An ab initio study of electronic structure and spectra of 8-bromoguanine: a comparative study with guanine》. Keywords: bromoguanine tautomer ab initio electronic structure fluorescence; MP2 RHF electronic structure bromoguanine; isodensity surface polarized continuum electronic structure bromoguanine.They researched the compound: 8-Bromoguanine( cas:3066-84-0 ).Formula: C5H4BrN5O. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:3066-84-0) here.
Ground state geometries of the four tautomeric forms keto-N9H, keto-N7H, enol-N9H and enol-N7H of 8-bromoguanine (8BG) were optimized using the ab initio RHF procedure employing a mixed basis set consisting of the 6-311+G* basis set for the nitrogen atom of the amino group and the bromine atom, and the 4-31G basis set for all other atoms. These calculations were followed by correlation correction of the total energy at the MP2 level using the same basis set. The different tautomeric forms of 8BG in the ground state were solvated using the isodensity surface polarized continuum model (IPCM) of the SCRF theory both at the RHF and MP2 levels. Excited states were generated employing CI among singly excited configurations (CIS) obtained using a limited window of filled and empty MOs. Formation of hydrogen-bonded complexes between 8BG and three water mols. in the ground and excited states was considered in order to account for solvent effects approx. Excited state geometry was optimized in each case for the lowest singlet excited state which was found to be of π-π* type. Vibrational frequency anal. was performed in order to ensure that the stationary points located on the potential energy surfaces by geometry optimization were min. It is found that 8BG would occur in the ground state dominantly in the keto-N7H form both at the aqueous solution-air interface and inside the bulk liquid The observed absorption and fluorescence spectra of 8BG can be explained satisfactorily considering only the keto-N7H form of the mol. The enol tautomers of 8BG do not appear to be important from the point of view of ground state properties or electronic spectra. The observed differences between the behaviors of guanine and 8BG can be easily explained on the basis of the results obtained.
Although many compounds look similar to this compound(3066-84-0)Formula: C5H4BrN5O, numerous studies have shown that this compound(SMILES:NC(N1)=NC(NC(Br)=N2)=C2C1=O), has unique advantages. If you want to know more about similar compounds, you can read my other articles.
Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem