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Study of The Electronic Distribution for Di-Chloride Di-Oxide Manganese : B3LYP Density Functional Calculation | ||
| journal of kerbala university | ||
| Article 1, Volume 1, Issue 0, 2005, Pages 97-102 PDF (0 K) | ||
| Abstract | ||
| The electronic distribution of di-chloride di-oxide manganese MnO2Cl2 was calculated by employing B3LYP/6-31G** density functional theory. The linear combination of atomic orbitals-molecular orbital calculation and the energy level diagram showed that the unpaired electron lies in the manganese ion orbital mixed with a small amount of the orbital and it is strongly delocalized on the ligands. The results showed that the spread of unpaired electron population on ligand atomic orbitals besides the metal and orbitals makes from this metal complex studied in this work is very useful as a catalyst . All calculations are carried out by employing Gaussian 09 package of program | ||
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