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Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

โœ Scribed by Rauhut, Guntram; Pulay, Peter


Book ID
125990440
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
634 KB
Volume
117
Category
Article
ISSN
0002-7863

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Density functional based vibrational stu
โœ Guntram Rauhut; Andrzej A. Jarzecki; Peter Pulay ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 242 KB ๐Ÿ‘ 2 views

The molecular rearrangement of benzofuroxan was studied by comparing calculated and experimental IR spectra, the latter taken before and ลฝ . during the reaction. All calculations were performed at the B3-LYPr6แސ31G d density functional level with a further refinement of the computed force constants ลฝ