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MINDO/3 and MNDO evaluation of bond orders and valence indices in uracil and 2-thiouracil

✍ Scribed by Kamalendra Singh; D.K. Rai; R. Rai

Book ID
113257231
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
364 KB
Volume
235
Category
Article
ISSN
0166-1280

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The semiempirical MNDO and MIND013 methods are used to study the various tautomeric forms of histamine, 2-methylhistamine, and 4-methylhistamine. Comparisons of the optimized structures and tautomerization energies are made with values obtained from ab initio Hartree-Fock calculations using the 3-21