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    Article

    Study on the Structure, UV Spectrum, Dissociation and Active Sites of Trichlorotrifluoroethane (CFC-113A) Molecule under External Electric Field

    1,1,1-Trichlorotrifluoroethane (CFC-113A) is an isomer of trichlorotrifluoroethane that destroys the atmosphere. The structure of CFC-113A molecule was optimized at the B3LYP/6-311++g(d) level of theory based on ...

    Li Li, Bin Shi, Li-Min Lu, **an-Hao Zhao… in Russian Journal of Physical Chemistry A (2022)

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    Article

    Theoretical calculation of spectra of dibutyl phthalate and dioctyl phthalate

    Dibutyl phthalate DBP and dioctyl phthalate DOP are the main components of the plasticizers. In order to investigate their molecular structure, chemical bond and spectrum, the geometrical parameters of the gro...

    Jian-Bin Du, Yan-Lin Tang, Zheng-Wen Long… in Russian Journal of Physical Chemistry A (2014)