SAPT: hydrogen bond or van der Waals interaction?

Química Nova

Araújo, Regiane C. M. U.¹  Universidade Federal da Bahia, Barreiras, Brasil¹  Universidade Federal da Paraíba, João Pessoa, Brasil¹  Oliveira, Boaz G.¹ 

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 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】

Unknown