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Molecular orbital theory of the hydrogen bond.: XVI. A comparative study of pyridine and the diazines as proton acceptors in ground and excited n → π* states

✍ Scribed by Janet E. Del Bene


Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
965 KB
Volume
15
Category
Article
ISSN
0301-0104

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Molecular orbital theory of the hydrogen
✍ Janet E. Del Bene 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 602 KB

Hydrogen bonding of uracil with water in excited nx\* states has been investigated by means of ab initio SCF-CI calculations on uracil and water-uracil complexes. Two low-energy excited states arise from n -T\* transitions in uracil. The first is due to excitation of the C4-O group, while the second