The Experimental And Theoretical Studies Of Raman Spectra Of 2,2'-bipy In Acidic Solution And 2,2'-bipy On Gold

The research was focus on the Raman Spectra of 2,2'-bipyridine in solution and2,2'-bipyridine on Gold, the main results and conclusions of this thesis are listed asfollows:1. All quantum chemical computations were performed with Gaussian 03. Theoptimized geometries are calculated for the 2,2'-bipy, cis-2,2'-bipyH⁺, 2,2'-bipyH₂²⁺ usingthe B3LYP density functional method with the 6-311+G^** basis sets for C, N, H. ThroughPEDs Analysis, we performed comprehensive frequencies assignments of 2,2'-bipy,cis-2,2'-bipyH⁺, 2,2'-bipyH₂²⁺. The calculated raman spectrum of 2,2'-bipy,cis-2.2'-bipyH⁺, 2,2'-bipyH₂²⁺ was obtained2. The optimized geometries are calculated for the 2,2'-bipy-(Au)_x⁺ (n=1,3,5),2.2'-bipy-(Au)₅^- using the B3LYP density functional method with the 6-311+G^** basis setsfor C, N, H and LANL2DZ for gold,all the calculation are carried out with the Gaussian 03program package. The calculated raman spectrum of 2,2'-bipy-(Au)₅⁺, 2,2'-bipy-(Au)₅^-was obtained.