Metal　complexes　were　well　known　to　play　an　important　role　on　the　various　biological　process.　Eight　quinoxalone　derivatives　was　designed　and　synthesized　according　to　the　interaction　mechanism　between　metal　cation　and　HIV　IN　inhibitors.　Their　special　divalent　cation　binding　properties　is　further　studied　by　means　of　UV-vis　spectra.　The　result　shows　that　all　eight　quinoxalone　derivatives　have　an　outstanding　selectivity　to　Cu2+　in　ethanol　solution.　Ab　initio　calculation　of　the　molecular　orbital　parameters　of　eight　quinoxalone　derivatives　and　their　complexes　was　performed　to　explain　the　selectivity　to　Cu2+　and　position　effect　on　the　wavelength　shift　of　UV-vis　spectra.　The　computational　results　are　in　good　accordance　with　the　experimental　results.