Rotational Barrier and Conjugation: Theoretical Study of Resonance Stabilization of Various Substituents for the Donors NH<sub>2</sub> and OCH<sub>3</sub> in Substituted 1,3-Butadienes
The barrier to internal rotation around the central C2–C3 single bond of a series of (1E)-monosubstituted 1,3-butadienes and (1E,3E)-1-Y-4-X-disubstituted butadienes, with Y=NH2 or OCH3 and X=NO2, CHO, COOH, CN, CF3, Cl or F, were studied at the density functional w B97X-D/6-31G∗∗ level. The effect...
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| Format: | Article |
| Language: | English |
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Universitas Gadjah Mada
2019-08-01
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| Series: | Indonesian Journal of Chemistry |
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| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/42850 |