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Conformational landscape of a chiral crown ether: a vibrational circular dichroism spectroscopy and computational study

✍ Scribed by Juan Ramón Avilés Moreno; Francisco Partal Ureña; Juan Jesús López González; Francisco Gámez; Bruno Martínez-Haya

Book ID
113929653
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
880 KB
Volume
23
Category
Article
ISSN
0957-4166

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Vibrational circular dichroism of tetrap
Vibrational circular dichroism of tetraphenylporphyrin in peptide complexes? A computational study
✍ Petr Bouř; Kamil Záruba; Marie Urbanová; VladimÍr Setnička; Pavel Matějka; Zdeně 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 2 views

The Raman and absorption spectra of tetraphenylporphyrin (TPP) were calculated and compared to experiment. The computation was based on the harmonic molecular force field and electric tensors obtained ab initio at the BPW91/6-31G\* level. Good agreement was found between experimental and calculated