ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
To explain observed electron transfer rates between the terminal aromatic moieties in the arylsubstituted alanine dimer 1, a conformational analysis of the dipeptide was performed using a standard molecular mechanics force field. The resulting low-energy conformers could conveniently be grouped into two families with an average energy difference of ca. 2 kcal mol-1 and populations of 64% and 30%, respectively. These results correlate well with the 78:22 ratio of the two experimentally distinguishable decay processes for the radical anion of 1. © 1992 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440412
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