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Cation−π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory

✍ Scribed by Ansorg, Kay; Tafipolsky, Maxim; Engels, Bernd

Book ID
120732399
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
577 KB
Volume
117
Category
Article
ISSN
0022-3654

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The interactions of two consecutive pyrimidines in DNA with their adjacent residues decrease under photoinduced reaction to the CPD lesion. DFT-SAPT predicts a loss in the interaction energy of 5.8 kcal mol À1 , mostly due to weakening of Hbonding, as shown on p. 1251 by M. Schütz et al.