Add time:08/08/2019         Source:sciencedirect.com

The ground and excited states of naamine A, naamidine A (cas 110189-06-5) and naamidine G have been investigated using the density functional theory and the time-dependent density functional theory methods. The geometric structures of naamine A, naamidine A and naamidine G in their ground and excited states are considered in detail, and significant changes in angle and bond length are discovered. Furthermore, through the analysis of the frontier molecular orbitals and changes in atomic charge, the excited S1 states of naamine A, naamidine A and naamidine G demonstrate the intramolecular charge transfer. The infrared spectra are also provided for in-depth study.

► Geometric structures significantly changed between ground and excited states. ► The intramolecular charge transfers of excited S1 states were confirmed. ► The infrared spectra are provided for in-depth study.

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