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DFT study of BENZ annulated lutidinebisstannylene-tin(II) monoxide molecule

Author:

Oriabi, D. T., Raheem, H. N., Hassan, S. A., Hussain, Z. M., Kadhem, L. H. and Bahjat R. J. Muhyedeen

Subject Area:

Social Sciences and Humanities

Abstract:

Quantum density functional theory (DFT) calculations for benzannulatedlutidine bisstannylene-tin(II) monoxide molecule is carried out. To explore the proper functional for our molecule, we perform DFT calculations with different hybrid functional. The results show that B3LYP is the best among the others. We calculated the theoretical IR for benzannulatedbisstannylene-tin(II) monoxide Molecule using B3LYP/SDD with scaling factor 0.961 which confirms the lutidine moiety is perpendicular to Sn- group. The HOMO-LUMO energy gap is very low of 80.46 meV. The Sn NMR spectrum showed that Sn3located at downfield in comparison to Sn1 and Sn2.

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