Density functional theory (DFT)TD-DFTUV absorptionFluorescenceThe geometric parameters characterization and ground state energies for 9-anthraldehyde have been calculated using density functional theory (DFT). NBO analysis has been done on the same level to investigate the hyper conjugative interaction. ...
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Density functional theory (DFT)TD-DFTUV absorptionFluorescenceThe geometric parameters characterization and ground state energies for 9-anthraldehyde have been calculated using density functional theory (DFT). NBO analysis has been done on the same level to investigate the hyper conjugative interaction. ...
Time-dependent density functional theory (TD-DFT) at the RB3LYP level using the 6-31G(d,p) basis set was applied. The predicted electronic absorption spectrum is in good agreement with the experimental one. The analysis of the calculated electronic absorption spectrum of polymorph II was ...
Densityfunctionaltheory(DFT)TD-DFT\\{UV\\}absorptionFluorescenceThe geometric parameters characterization and ground state energies for 9-anthraldehyde have been calculated using density functional theory (DFT). NBO analysis has been done on the same level to investigate the hyper conjugative interaction...
Time‐dependent density functional theory (TD‐DFT) at the RB3LYP level using the 6‐31G(d,p) basis set was applied. The predicted electronic absorption spectrum is in good agreement with the experimental one. The analysis of the calculated electronic absorption spectrum of polymorph II was ...
Copper(II) complexZinc(II) complexPhysicochemical propertiesDENSITY-FUNCTIONAL THEORYFLUORESCENCEVISUALIZATIONEXCHANGEPROGRAMComplexes [Cu(ATPh) 2 ]·H 2 O ( 1 ) and [Zn(ATPh) 2 ] ( 2 ) were obtained with 9-anthraldehyde- N (3)-phenyl thiosemicarbazone (HATPh). The g || ≈ 2.15 and...