Tuning of nonlinear optic response properties for ruthenium alkynyl complexes via computational-guided structural tailoring
Hartree Fock (HF) and density functional theory (DFT) methods based on a 3-21G set level were used to computationally assess the nonlinear optic (NLO) response of six ruthenium (Ru) arylalkynyl complexes. The low basis set of 3-21G was proved to provide adequate results with difference of only about...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Penerbit UTM Press,
2020-07.
|
| Subjects: | |
| Online Access: | Get fulltext |