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Molecular Orbital Studies of Methoxy-1,3,5-cycloheptatriene Isomers: Results from Semiempirical, ab Initio, and Density Functional Theory Calculations

✍ Scribed by Donovan, William H.; White, William E.


Book ID
120503755
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
219 KB
Volume
61
Category
Article
ISSN
0022-3263

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Semiempirical PM5 molecular orbital stud
✍ Juha Linnanto; Jouko Korppi-Tommola πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 152 KB πŸ‘ 1 views

The semiempirical PM5 method has been used to calculate fully optimized structures of magnesium-bacteriochlorin, magnesium-chlorin, magnesium-porphin, mesochlorophyll a, chlorophylls a, b, c(1), c(2), c(3), and d, and bacteriochlorophylls a, b, c, d, e, f, g, and h with all homologous structures. Ha