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• W2058426785 abstract "Abstract To investigate, systemically, the effects of substituents, including their structures and positions, on the driving force for distorting N-benzylideneaniline (NBA)-like species away from its planar geometry, each of 21 NBA-like species is full optimized with RHF/6-311G** and B3lyp/6-311G**. Afterwards, various rotational geometries of each of 21 molecules are obtained from the relaxed PES scan at B3lyp/6-311G** level. According to total electronic energy difference ΔEe(θ)=Ee(θ)−Ee(0°), 21 molecules can be divided into the following four groups: (i) molecules 1–15 where R3=R4=R7=–H; R1, R2, R5, R6=–NO2, NH2, –COOH, –OH; (ii) molecules 19 and 20 (R3=–OH; R6=–H, –NO2); (iii) molecules 16, 17 and 18 (R3=–Cl, –OH, –NH2; R7=–OH); (iv) molecule 21 (R2=–NO2; R4=–NH2). On the basis of the Morokuma's energy partition for molecules 1, 17, 19 and 21 which are the representatives of their respective groups, the energy effects, associated with the π–π and non-bonded σ–σ interactions between fragments A and B, are always destabilizing and are most destabilizing at about θ=0° geometry. NBA-like species would exist in the θ=0° geometry if there was no non-bonded orbital interaction between fragments. The natural bond orbital electronic analyses confirm that the delocalized π and σ systems prefer a distorted geometry and the latter plays a predominant role in distorting molecules away from their planar geometries. As a result, the molecules exist preferentially in the crowded geometries with the abnormally larger twist angles. However, as an exception for these general rules, steric hindrance between the fragments plays the major role in determining stable form in the case of molecules 16, 17 and 18. It may be ascribed to the hydrogen bond arising from the interaction between the groups R3 and R7. Download : Download full-size image" @default.
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• W2058426785 date "2004-08-01" @default.
• W2058426785 modified "2023-10-16" @default.
• W2058426785 title "The driving forces for distorting NBA-like species away from their planar geometries" @default.
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• W2058426785 doi "https://doi.org/10.1016/j.theochem.2004.04.055" @default.
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