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Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers

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Abstract

Dipole moments (μ), charge distributions, and static electronic first-order hyperpolarizabilities (β μ ) of the two lowest-energy keto tautomers of guanine (7H and 9H) were determined in the gas phase using Hartree–Fock, Møller–Plesset perturbation theory (MP2 and MP4), and DFT (PBE1PBE, B97-1, B3LYP, CAM-B3LYP) methods with Dunning’s correlation-consistent aug-cc-pVDZ and d-aug-cc-pVDZ basis sets. The most stable isomer 7H exhibits a μ value smaller than that of the 9H form by a factor of ca. 3.5. The β μ value of the 9H tautomer is strongly dependent on the computational method employed, as it dramatically influences the β μ (9H)/β μ (7H) ratio, which at the highest correlated MP4/aug-cc-pVDZ level is predicted to be ca. 5. The Coulomb-attenuating hybrid exchange-correlation CAM-B3LYP method is superior to the conventional PBE1PBE, B3LYP, and B97-1 functionals in predicting the β μ values. Differences between the largest diagonal hyperpolarizability components were clarified through hyperpolarizability density analyses. Dipole moment and first-order hyperpolarizability are molecular properties that are potentially useful for distinguishing the 7H from the 9H tautomer.

Hyperpolarizability density analysis of the most stable guanine tautomer

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    Andrea Alparone

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Alparone, A. Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers. J Mol Model 19, 3095–3102 (2013). https://doi.org/10.1007/s00894-013-1838-4

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