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Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals

✍ Scribed by Barone, Vincenzo; Cimino, Paola; Stendardo, Emiliano

Book ID: 118027229
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 633 KB
Volume: 4
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct800034c

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📜 SIMILAR VOLUMES

Accurate Harmonic/Anharmonic Vibrational

Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations

✍ Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 179 KB

A kinetic EPR study of the dissociation

A kinetic EPR study of the dissociation of 1-carbamoyl-1-methylcyclohexa-2,5-dienyl radicals: release of aminoacyl radicals and their cyclisationElectronic supplementary information (ESI) available: Selected EPR spectra, measured radical concentrations and the corresponding rate constants at each temperature for each cyclohexadienyl. AM1 computed heats of formation and selected geometric parameters for a series of cyclohexadienyl radicals and dissociation products. UB3LYP computed energies for model aminoacyl radicals. See http://www.rsc.org/suppdata/p2/b2/b206768d/

✍ Franco Bella, A.; Jackson, Leon V.; Walton, John C. 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 131 KB