Gas-Phase Reactivity of Carboxylic Acid Functional Groups with Carbodiimides
نویسندگان
چکیده
منابع مشابه
Carboxylic acid catalyzed keto-enol tautomerizations in the gas phase.
(a) Draw the bi-molecular complex (see Figure 2 in the paper) using Avogadro. (b) Optimize the structure at B3LYP/6-31G** level of theory. (c) Prepare an input file for a relaxed scan (same level of theory) of the proton transfer using the modredundant option (check the manual page for opt ). Please include the option maxcyc=8 regarding the optimization. (Hint: which geometrical parameter do yo...
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ژورنال
عنوان ژورنال: Journal of The American Society for Mass Spectrometry
سال: 2012
ISSN: 1044-0305,1879-1123
DOI: 10.1007/s13361-012-0506-8