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N-Diphenylmethyl-2-propenamide: theoretical study of the structure and interaction with a DNA model system

✍ Scribed by Giampaolo Barone; Carmela Saturnino; Giovanni De Martino; Dario Duca; Gianfranco La Manna

Book ID
114141673
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
228 KB
Volume
572
Category
Article
ISSN
0166-1280

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We present a theoretical analysis for the interaction of the n-heptane molecule with an HZSM-5 zeolite, modeled as a ring structure. The Turbomole program, which is a density functional theory based method, was used. Quantum mechanical Ž . QM calculations were all-electron using the gradient-correct