Molecular Structure and Bonding, the Qualitative Molecular Orbital Approach (Gimarc, M.)

Molecular Structure & Bonding

The three dimensional shape or configuration of a molecule is an important characteristic. This shape is dependent on the preferred spatial orientation of covalent bonds to atoms having two or more bonding partners. Three dimensional configurations are best viewed with the aid of models. In order to represent such configurations on a two-dimensional surface (paper, blackboard or screen), we oft...

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

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 stab...

A localized molecular orbital study of the structure and bonding of ozone

The loca lized molecular o rbital theory and energy partiti on ing formali sm have been invoked to study the structure and bonding in ozone molecule. The range of in vestigati o n covers a large number o f conformations generated theore ti cally over the w ide range of apical angles between angular (C21.) to linear (0 =11 ) shapes. The results demonstrate that. s imilar to the bonding in dibora...

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective Previously appeared as Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

A reaction class approach with the integrated molecular orbital q molecular orbital methodology

Ž . We investigate the use of the reaction-class approach within the integrated molecular q molecular orbital IMOMO methodology for improving energetic information of chemical reactions. We have tested this approach using two classes of hydrogen abstraction reactions. One is abstraction from saturated hydrocarbons and the other from unsaturated hydrocarbons. For saturated hydrocarbon systems, t...