Data for "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes"

Data from the computational modelling described in the article "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes". Includes optimised molecular structures, vibrational frequencies, electronic excitation level, simulated infrared (IR) and absorption spectra, and assignments of the electronic transitions.

该数据集收录了发表于《Alkyne Substitution Pattern 及 Metallation 对基于 Azobenzene 的铂(II)二炔和多炔光异构化影响》一文中所述的计算建模数据，包括优化后的分子结构、振动频率、电子激发能级、模拟红外（IR）和吸收光谱，以及电子跃迁的归属。