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A theoretical and comparative CNDO study of chlorophylls a and b and their beryllium homologs

✍ Scribed by André Julg; Philippe François; Michel Rajzmann

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
234 KB
Volume
57
Category
Article
ISSN
0022-5193

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A comparative theoretical study of the C2N+ and SiCN+ ions and their formation processes
✍ A. Largo-Cabrerizo; C. Barrientos 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 578 KB

Ab initio calculations at the HF/6-31G\* level have been carried out to determine the molecular structure of the isomers of GIN+ and SiCN+, followed by correlated calculations at the MP4 level. CNC+ and SiNC+ are found to be more stable than CCN+ and SiCN', respectively. Isomerization barriers of 29