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Ab initio studies of the 3nπ* states of glyoxal and methyl glyoxal

✍ Scribed by Larry E. Nitzsche; Ernest R. Davidson

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
371 KB
Volume
58
Category
Article
ISSN
0009-2614

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✦ Synopsis

Results of ab initio calculations on

the %r* states of glyoxal and methyl gIyoxal are reported_ The symmetry unconstraixd A-!&F transition energies, unlike the symmetry constrained results, are found to be very similar. These calcuhitions explain some anomalies which have appeared in the literature recently_

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Ab initio study of 4-monosubstituted pyr
Ab initio study of 4-monosubstituted pyrimidines in ground and excited n → π* states
✍ Janet E. Del Bene 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 887 KB

Ab initio SCF and SCF-CI calculations have been performed to investigate substituent effects on ground-and excited-state properties of 4-R-pyrimidines, and to compare these with substituent effects in 2-and 4-R-pyridines, with R including the 7r donating and u withdrawing groups CH3, NH2, OH, F, and