tautomeric equilibria for ionized oxamic acid - inhibitor of ldh

نویسندگان

ewa d. raczyńska

department of chemistry, warsaw university of life sciences (sggw), 02-776 warszawa, poland małgorzata hallmann

department of chemistry, warsaw university of life sciences (sggw), 02-776 warszawa, poland kinga duczmal

department of chemistry, warsaw university of life sciences (sggw), 02-776 warszawa, poland

چکیده

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.

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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:
journal of the iranian chemical research

جلد ۴، شماره ۲، صفحات ۱۱۳-۱۲۲

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