Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

How to SCHOOSE alternative Lewis structures

The most severely distorted NLMO is that for the amine lone pair (NLMO 10), which can be expressed as [Pg.117]

Compared to NBOs, the NLMOs are naturally somewhat less transferable, due to their inclusion of interaction features (delocalization tails) with the specific molecular environment. Nevertheless, the NLMOs provide the natural starting point for reexpressing many properties of SCF-MO wavefunctions in more transparent NBO-based semi-localized form, as illustrated, for example, in Chapters 7 and 8. [Pg.117]

By default, the NBO program is instructed to find the best possible Lewis structure diagram, and the subsequent determination of NLMOs and localized description of chemical properties will be based on this default NBO assignment. But what if you wish to carry out the analysis in terms of some alternative Lewis structure of your own choosing—perhaps because it is more consistent with other systems you are analyzing, or because you would like to check whether it is really inferior to the [Pg.117]

For closed-shell systems the SCHOOSE... SEND keylist (which usually follows the main SNBO. .. SEND keylist) has the following schematic layout  [Pg.119]

The 2c list (BOND... END) entries consist of bond-multiplicity descriptors (S = single, D = double.) followed by atom center numbers of the two bonded atoms (such as S 1 2 for a single bond between atoms 1 and 2, etc.) for example, the BOND list for formamide structure (5.24) (with triple bond between N2 and O3 and single bonds N1-H4, N1-H5, and C2-Hg) can be specified as [Pg.119]


See other pages where How to SCHOOSE alternative Lewis structures is mentioned: [Pg.117]    [Pg.119]   


SEARCH



1,3-alternate structure

Alternating structures

Lewis structures

Lewis structures alternative

Structures, alternative

© 2024 chempedia.info