Cisplatin at Atomic, Molecular and Electronic Level: A DFT Based Study

Recently, we have studied electronic structure of platinum dihalides (Pt(II)X2). Here, atomic orbital and molecular orbital analysis along with spectroscopic studies have been made to see electronic structure of cisplatin (cis-[Pt(NH3)2Cl2]). CAChe Pro software of Fujitsu and Gaussian-03 software have been used to obtain minimum energy structure. For this, cisplatin has been opted with EHT (for population analysis) and DFT (for spectroscopic analysis). Summation values of coeffient of AOs reflected sd3-hybridization and thus supported Landis concept of sdn-hybridization, where n = 3. Sum of overlap population used to characterize the fourteen MOs (as there are 28e−) into BMOs, ABMO and NBMOs. UV-spectrum of cisplatin shows one absorption band at 3.9845 eV with peak corresponded to 311.16 nm of oscillator strength (0.0014). IR-spectrum analysis shows 27 normal vibrations.