An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry.

ABSTRACT: While canonical molecular orbitals have been used in computational chemistry for almost a century, the use of localized molecular orbitals is relatively new, and generating them has been difficult until recently. This has impeded their routine use in modeling chemical systems and reactions so that, even though localized molecular orbitals can now be generated easily, their usefulness in interpreting chemical phenomena has not been properly appreciated. Localized molecular orbitals can provide useful insights into chemical phenomena such as two-electron bonds, π delocalization, and lone pairs. A potentially important application would be interpreting the phenomena that occur in chemical reactions, in particular those reactions which can be described using the Lewis curly-arrow electron push

SUBMITTER: Stewart JJP 

PROVIDER: S-EPMC6306422 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature