Tuning of nonlinear optic response properties for ruthenium alkynyl complexes via computational-guided structural tailoring

• Main Authors: Abdul Razak, Fazira Ilyana, Abdul Wahab, Roswanira, Jamaludin, Rosmawati, Adamu, Aliyu
• Format: Article
• Language: English
• Published: Penerbit UTM Press 2020
• Subjects: QD Chemistry
• Online Access: http://eprints.utm.my/id/eprint/90955/1/FaziraIlyanaAbdul2020_TuningofNonlinearOpticResponseProperties.pdf; http://eprints.utm.my/id/eprint/90955/; http://dx.doi.org/10.11113/mjfas.v16n4.1682

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...