Backbone and side-chain cleavages in electron detachment dissociation (EDD)

被引:52
|
作者
Anusiewicz, I
Jasionowski, M
Skurski, P
Simons, J [1 ]
机构
[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
[3] Univ Gdansk, Dept Chem, PL-80952 Gdansk, Poland
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 49期
关键词
D O I
10.1021/jp055018g
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab-initio electronic structure methods are used to explore potential energy profiles pertinent to the fragmentations of gas-phase radicals thought to be formed in the new negative-ion mode EDD mass spectroscopic studies of peptides. Barriers to fragmentation as well as the associated overall energy differences are computed for the observed C-alpha-C backbone bond cleavage as well as for side-chain loss for a variety of side chains (valine, arginine, glutamic acid, and tyrosine). It is found that C-alpha-C bond cleavage is favored over side-chain loss, although loss of a tyrosine side chain may compete with C-alpha-C cleavage because the tyrosine radical formed can delocalize its unpaired electron over its aromatic ring. In addition, it is found that fragmentation of the nitrogen-centered radicals formed in EDD results in cleavage to produce so-called a center dot/x fragments rather than a/x center dot fragments both because producing the former involves a significantly smaller barrier and is nearly thermoneutral, while cleavage to yield a/x center dot is significantly endothermic.
引用
收藏
页码:11332 / 11337
页数:6
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