CNDO/2 molecular orbital studies on the electronic structure and conformational modes of 4-amino-tetrolic acid |
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| Authors: | D. Warner P.W. Borthwick E.G. Steward |
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| Affiliation: | Physics Dept., The City University, St. John Street, London EC IV 4PB England |
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| Abstract: | 4-aminotetrolic acid and its zwitterion have been studied using the CNDO/2 method. The molecular electronic structures, dipole moments and barriers to internal rotation are discussed. A simple procedure to overcome difficulties. encountered with the calculations on the zwitterionic form is described. |
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