92919248.487

ハロゲン化銅及び銀の金属元素NMR化学シフトの解析


金沢大理

○保志場宇央,井田朋智,遠藤一央



Abstract


純結晶のハロゲン化銅及びハロゲン化銀、完全固溶体のCuClXBr1-X及びCuBrXI1-X(0
Silver and copper(I)-halide (Cl, Br and I) crystals and the mixed crystals are known to be a photo sensitive and ionic conductivie material. As a first step of the fundamental study, we analyzed the electronic states of the solid pure CuX and AgX (X=Cl, Br and I) crystals, and complete solid solution CuClxBr1-x and CuBrxI1-x (X=0. 75, 0. 5 or 0. 25) crystals by considering the Cu and Ag chemical shieldings by ab initio MO calculations using GAUSSIAN program.