Density functional study of trans,trans,trans-[Pt(N3)2(OH)2(Py)2] on molecular structure and vibrational spectroscopy

This study records the selection of the best combination of geometric optimization and frequency calculation methods of the trans,trans,trans-[Pt(N-3)(2)(OH)(2)(py)(2)](FM-190) by using different density functional calculation methods and basis sets. The results show that the CAM-B3LYP/SDD method has the best fit to the experimental data for geometric optimization, while the LSDA/SDD method has better performance in frequency calculation, and the infrared vibration peak is assigned. In addition, the calculated HOMO and LUMO show the energy gap and the internal charge transfer of this complex. The hyperconjugation of the pyridine ring have been explained by NBO analysis. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study explores the best combination of geometric optimization and frequency calculation methods for the trans,trans,trans-[Pt(N-3)(2)(OH)(2)(py)(2)](FM-190). The CAM-B3LYP/SDD method is found to be the most suitable for geometric optimization, while LSDA/SDD method performs better in frequency calculation and assigning infrared vibration peaks. Additionally, the study successfully analyzes the HOMO and LUMO of the complex and explains the hyperconjugation of the pyridine ring through NBO analysis.