SAPT: ligação de hidrogênio ou interação de van der Waals?

Química Nova

Boaz G. Oliveira²  Regiane C. M. U. Araújo¹ 

[1] ,Universidade Federal da Bahia Instituto de Ciências Ambientais e Desenvolvimento Sustentável Barreiras BA ,Brasil

关键词: hydrogen bonds;    van der Waals interactions;    SAPT;   

DOI  :  10.1590/S0100-40422012001000021

来源: SciELO

【 摘 要 】

It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions.

【 授权许可】

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