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DFT and HF Studies of the Geometry, Electronic Structure, and Vibrational Spectra of 2-Nitrotetraphenylporphyrin and Zinc 2-Nitrotetraphenylporphyrin

✍ Scribed by Li, Wei; Wang, Yi-Bo; Pavel, Ioanna; Ye, Yong; Chen, Zhang-Ping; Luo, Ming-Dao; Hu, Ji-Ming; Kiefer, Wolfgang

Book ID
127204992
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
115 KB
Volume
108
Category
Article
ISSN
1089-5639

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DFT studies of the structure, vibrational and NMR spectra of 2-amino-pyridine betaine monohydrate
✍ M. Szafran; I. Kowalczyk; J. Koput πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 284 KB

Four of the most stable conformers of 2-amino-pyridine betaine (1-carboxymethyl-2-amino-pyridinium inner salt) monohydrates, 2-NH 2 PB$H 2 O, and one anhydrous were analyzed by the B3LYP/6-31G(d,p) calculations and compared with the X-ray data. Two types of optimized conformers can be distinguished: