B3LYP DFT molecular orbital approach, an efficient method to evaluate the thermochemical properties of MALDI matrices

被引:51
作者
Bourcier, S [1 ]
Hoppilliard, Y [1 ]
机构
[1] Ecole Polytech, CNRS, DCMR, UMR 7651, F-91128 Palaiseau, France
关键词
MALDI matrices; proton affinity; ionization energy; electron affinity; DFT molecular orbital calculations; mass spectrometry;
D O I
10.1016/S1387-3806(02)00578-X
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The thermochemical properties of seven UV-MALDI matrices and two IR-MALDI matrices were evaluated by means of ab initio molecular orbital calculations using the B3LYP functional density approach with 6-31+G(d,p) and 6-311+G(2d,2p) basis sets. These thermochemical properties include ionization energy, proton and electron affinities of neutral molecules and proton affinity of deprotonated molecules. The choosen UV-MALDI matrices are: 2,5-dihydroxybenzoic acid (2,5DHB), nicotinic acid (NA) and 2-aminonicotinic acid (2ANA), picolinic acid (PA) and 3-hydroxypicolinic acid (3HPA), 2-aminobenzoic acid (2ABA) and 4-nitroaniline (4NiAn) while the studied IR-MALDI matrices are urea (U) and glycerol (G). The proton affinities of neutral and deprotonated molecules are in very good agreement with the available experimental values (the differences between experimental and calculated values are smaller than the precision on the experimental measurements); the calculated ionization energies are close to the experimental values of adiabatic electronic transitions; the calculated electron affinities are new and cannot be compared with corresponding experimental values since they are not available. (Int J Mass Spectrom 217 (2002) 231-244) (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:231 / 244
页数:14
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