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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformational preference in heteroatomic analogues of ethane, H3X-YH3 (X = B, Al; Y=N, P): Implications of charge transfer
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Conformational preference in heteroatomic analogues of ethane, H3X-YH3 (X = B, Al; Y=N, P): Implications of charge transfer

机译：乙烷杂原子类似物H3X-YH3（X = B，Al; Y = N，P）的构象偏爱：电荷转移的含义

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摘要

Quantum chemical conformational analysis for electron donor-acceptor (EDA) systems, H3B-NH3, H3B-PH3, H3Al-NH3 and H3Al-PH3, has been performed. For H3B-NH3 and H3B-PH3, the rotational barrier is found to be invariant with an increase in the central bond (X-Y) length. For H3Al-NH3 and H3Al-PH3, however, the rotational barrier increases with an increase in the central bond length. Decomposition of the total energy into various components and their contributions to the frontier orbitals (HOMO, HOMO-1, HOMO-2 and HOMO-3) have been analyzed in detail to explain the origin of such anomalous changes in the rotational barrier. Charge transfer and favorable "back bonding" are found to be the crucial factors governing the variations in the rotational barrier for such systems.
机译：已经对电子给体-受体（EDA）系统H3B-NH3，H3B-PH3，H3Al-NH3和H3Al-PH3进行了量子化学构象分析。对于H3B-NH3和H3B-PH3，发现旋转势垒随中心键（X-Y）长度的增加而不变。但是，对于H3Al-NH3和H3Al-PH3，旋转势垒随着中心键长的增加而增加。已详细分析了总能量分解为各种成分及其对前沿轨道的贡献（HOMO，HOMO-1，HOMO-2和HOMO-3），以解释旋转势垒中这种异常变化的起源。发现电荷转移和有利的“反向结合”是控制此类系统的旋转势垒变化的关键因素。

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