SAPT: hydrogen bond or van der Waals interaction?

Quimica nova

Oliveira, Boaz G.¹  Araújo, Regiane C. M. U.² 

[1] Universidade Federal da Bahia, Barreiras, Brasil;Universidade Federal da Paraíba, João Pessoa, Brasil

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

DOI  :  10.1590/S0100-40422012001000021

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

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

【 授权许可】

CC BY