Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective.

ABSTRACT: We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(-) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(-) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stability can be inferred over a large range of systems. The main objective was to achieve a detailed understanding of the nature of halogen bonds, how they resemble, and also how they differ from, the better understood hydrogen bonds. Thus, we present an accurate physical model of the halogen bond based on quantitative Kohn-Sham molecular orbital (MO) theory, energy decomposition analyses (EDA) and Voro

SUBMITTER: Wolters LP 

PROVIDER: S-EPMC3922460 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature