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Organic Chemistry International
Table of Contents
Organic Chemistry International
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2011
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Article
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Tab 1
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Research Article
Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods
Table 1
Calculated bond lengths (angstrom) of oxazole.
Bond length
AB initio/HF (6-31G**)
DFT/B3LYP (6-31G**)
O–C2
1.329
1.391
C2–N
1.268
1.301
N–C4
1.388
1.417
C4–C5
1.33
1.353
C5–O
1.355
1.404