title: [Investigation on the molecular structures and electronic absorption spectra of Tanshinone II A and Tanshinone II A -Cu(II) complex].
abstract: Using an intensified spectroscopic detector CCD, the UV-Vis absorption spectra of tanshinone II A and Tanshinone II A-Cu(II) complex were acquired. The stable geometric structures of Tanshinone II A and Tanshinone II A -Cu(II) complex were obtained by using density functional theory method. Based on the optimized geometric structures, the electronic absorption spectra of Tanshinone II A and Tanshinone II A-Cu(II) complex in gas phase and in ethanol solution were calculated by using time-dependent density functional theory. Results show that the solvent effect induces the red shift of spectrum for Tanshinone II A and the blue shift of spectrum for Tanshinone II A-Cu(II) complex. The calculated absorption spectra including the solvent effect are in good agreement with the experimental results. The present work first measured and computed the electronic absorption spectra of Tanshinone II A-Cu(II) complex.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. jane4024@126.com
authors.forename: Jing
authors.initials: J
authors.lastname: Shi
authors.forename: Yi
authors.initials: Y
authors.lastname: Song
authors.forename: Chang-Hua
authors.initials: CH
authors.lastname: Zhang
authors.forename: Jin-Feng
authors.initials: JF
authors.lastname: Peng
authors.forename: Ping
authors.initials: P
authors.lastname: Li
mesh_terms: D045784:Abietanes / Q000737:chemistry*; D003300:Copper; D015394:Molecular Structure; D012997:Solvents; D013057:Spectrum Analysis
chemical_list: D045784:Abietanes; D012997:Solvents; C021751:tanshinone; D003300:Copper