Photon Harvesting Molecules: Ionization Potential from Quantum Chemical Calculations of Phytoplanktonic Pigments for MALDI-MS Analysis

The Ionization Potential (IP) of chemical species is paramount importance for the Matrix Assisted Laser Desorption/Ionization (MALDI) analyticaltechnique. Specifically, IPs are used in MALDI MS Electron Transfer (ET) as a parameter to select matrix given family species. We useda quantum methodology computationally determine set photosensible phytoplanktonic pigments. These calculations could be guide selection. were determined using Koopman’s Theorem, via Geometry Optimization and Single Point Energy within Restricted Closed-Shell Hartree-Fock (RHF) technique. Structures twenty-four pigments geometrically optimized, their IPsdetermined. Calculated IP’s close agreement reported experimental an average 3.7% absolute error. Structural features studied have closed relationship with properties IP’s. Our results suggest that ET-MALDI matrices such DCTB (IP = 8.5 eV) CNPV-OCH3 8.3 more suitable analyze these types