A quantitative basis for a scale of Na+ affinities of organic and small biological molecules in the gas phase

被引:262
作者
Hoyau, S
Norrman, K
McMahon, TB
Ohanessian, G [1 ]
机构
[1] Ecole Polytech, Lab Mecanismes React, UMR 7651, CNRS, F-91128 Palaiseau, France
[2] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada
关键词
D O I
10.1021/ja9841198
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
High-pressure mass spectrometric experiments and ab initio calculations have been carried out in order to establish a series of accurate gas-phase sodium ion affinities of organic molecules with a wide variety of functional groups. Ab initio calculations have also been performed on the sodium complexes of three amino acids: serine, cysteine, and proline. A systematic critical evaluation of experimental and computational literature results shows that a significant number require revision. Based on comparisons with accurate experimental measurements, the ab initio procedure used is shown to yield sodium ion affinities with an accuracy of ca. kcal.mol(-1). This enables the construction of the first reliable table of gas-phase Na+ affinities for organic and small biological molecules.
引用
收藏
页码:8864 / 8875
页数:12
相关论文
共 70 条
[1]   ENHANCED AL+ BINDING-ENERGIES OF SOME AZOLES - A THEORETICAL-STUDY OF AZOLE-X+ (X = NA, K, AL) COMPLEXES [J].
ALCAMI, M ;
MO, O ;
YANEZ, M .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (07) :3022-3029
[2]   THEORETICAL-STUDY OF CR+ AND CO+ BOUND TO H-2 AND N2 [J].
BAUSCHLICHER, CW ;
PARTRIDGE, H ;
LANGHOFF, SR .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (06) :2475-2479
[3]   CALCULATION OF THE FUNDAMENTAL VIBRATIONAL FREQUENCIES AND INTENSITIES OF H-2, D-2, AND N-2 IN THE PRESENCE OF LI+ OR NA+ [J].
BISHOP, DM ;
CYBULSKI, SM .
CHEMICAL PHYSICS LETTERS, 1994, 230 (1-2) :177-181
[4]   ON THE SODIUM AND LITHIUM ION AFFINITIES OF SOME ALPHA-AMINO-ACIDS [J].
BOJESEN, G ;
BREINDAHL, T ;
ANDERSEN, UN .
ORGANIC MASS SPECTROMETRY, 1993, 28 (12) :1448-1452
[5]   PROTON AND SODIUM-ION AFFINITIES OF GLYCINE AND ITS SODIUM-SALT IN THE GAS-PHASE - ABINITIO CALCULATIONS [J].
BOUCHONNET, S ;
HOPPILLIARD, Y .
ORGANIC MASS SPECTROMETRY, 1992, 27 (02) :71-76
[6]   ASSOCIATION OF METAL-CATIONS WITH ALKANES - NA(CH4)+ VERSUS CU(CH4)+ AS MOLECULAR-MODELS [J].
BOUSLAMA, L ;
MESTDAGH, H ;
ROLANDO, C ;
SUARD, M .
THEORETICA CHIMICA ACTA, 1993, 85 (1-3) :121-126
[7]  
Buncel E, 1998, J MASS SPECTROM, V33, P757, DOI 10.1002/(SICI)1096-9888(199808)33:8<757::AID-JMS676>3.0.CO
[8]  
2-0
[9]   Ab Initio study of the interaction of guanine and adenine with various mono- and bivalent metal cations (Li+, Na+, K+, Rb+, Cs+; Cu+, Ag+, Au+; Mg2+, Ca2+, Sr2+, Ba2+; Zn2+, Cd2+, and Hg2+) [J].
Burda, JV ;
Sponer, J ;
Hobza, P .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (17) :7250-7255
[10]   HYDRATION OF GAS-PHASE IONS AND THE MEASUREMENT OF BOUNDARY-LAYER COOLING DURING FLAME SAMPLING INTO A MASS-SPECTROMETER [J].
BURDETT, NA ;
HAYHURST, AN .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1982, 78 :2997-3007