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Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study

โœ Scribed by Lima, Maria Carolina P.; Coutinho, Kaline; Canuto, Sylvio; Rocha, Willian R.


Book ID
124064017
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
128 KB
Volume
110
Category
Article
ISSN
1089-5639

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Combined molecular mechanical and quantu
โœ Haiyan Liu; Yunyu Shi ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 658 KB

The procedure of combined semiempirical quantum mechanical (AM11 and molecular mechanical potential7 was used to study the nucleophilic addition of hydroxide to formaldehyde in solution. The gas phase AM1 potential surface is approximately 26 kcal/mol more exothermic than the corresponding ab initio