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- W2047197790 abstract "The CNDO and INDO semiempirical molecular orbital methods were used to investigate ground and excited properties of the following internally hydrogen-bonded aromatic carbonyls: salicylaldehyde, salicylic acid, methylsalicylate, and o-hydroxyacetophenone. Properties investigated include local energy-minimized ground-state geometries, ground state hydrogen bond strengths, transition energies and oscillator strengths for transitions to the lowest 1ππ* and 1nπ* states, and barriers and well-depth potential energy differences along the intramolecular proton transfer coordinate in the ground and excited states. The results indicate satisfactory agreement with known values of ground-state properties but less satisfactory agreement for excited states using the present formulation." @default.
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- W2047197790 date "1984-07-01" @default.
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- W2047197790 title "Investigation of ground and excited state properties of internally hydrogen-bonded aromatic carbonyls using molecular orbital methods" @default.
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- W2047197790 doi "https://doi.org/10.1016/0166-1280(84)80001-9" @default.
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