Tautomeric equilibria for ionized oxamic acid - inhibitor of LDH
نویسندگان
چکیده مقاله:
Amide-iminol tautomerism was studied for ionized oxamic acid (OA+•) in the gas phase using theDFT method with the UB3LYP functional and various basis sets {6-31++G(d,p), 6-311+G(d,p), and augcc-pVDZ}. Among twenty tautomers-rotamers possible for OA+•, eleven isomers were found to bethermodynamically stable. Similarly as for the neutral molecule, ionization (OA → OA+• + e) favors theamidization process (amide ← iminol). Isomerization seems to change solely the conformationalpreferences. π-Electron delocalization in the NCO and OCO moieties is close to that for n-π conjugatedfragments.
منابع مشابه
tautomeric equilibria for ionized oxamic acid - inhibitor of ldh
amide-iminol tautomerism was studied for ionized oxamic acid (oa+•) in the gas phase using thedft method with the ub3lyp functional and various basis sets {6-31++g(d,p), 6-311+g(d,p), and augcc-pvdz}. among twenty tautomers-rotamers possible for oa+•, eleven isomers were found to bethermodynamically stable. similarly as for the neutral molecule, ionization (oa → oa+• + e) favors theamidization ...
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عنوان ژورنال
دوره 4 شماره 2
صفحات 113- 122
تاریخ انتشار 2011-03-31
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