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Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. | LitMetric

AI Article Synopsis

  • The analysis focuses on a method for understanding electronic wave functions in molecules, producing oriented quasi-atomic orbitals that represent various atomic bonding concepts.
  • These orbitals can be categorized into types such as bonding orbitals and lone pair orbitals, and a program evaluates their characteristics to contribute to a deeper understanding of molecular bonding.
  • The study highlights both strong and weak interactions within molecules, providing insight into their complete bonding structures that complement traditional Lewis dot representations.

Article Abstract

The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic orbitals in terms of which the ab initio molecular wave function and energy can be expressed. These oriented quasi-atomic orbitals are the rigorous ab initio counterparts to the conceptual bond forming atomic hybrid orbitals of qualitative chemical reasoning. In the present work, the quasi-atomic orbitals are identified as bonding orbitals, lone pair orbitals, radical orbitals, vacant orbitals and orbitals with intermediate character. A program determines the bonding characteristics of all quasi-atomic orbitals in a molecule on the basis of their occupations, bond orders, kinetic bond orders, hybridizations and local symmetries. These data are collected in a record and provide the information for a comprehensive understanding of the synergism that generates the bonding structure that holds the molecule together. Applications to a series of molecules exhibit the complete bonding structures that are embedded in their ab initio wave functions. For the strong bonds in a molecule, the quasi-atomic orbitals provide quantitative ab initio amplifications of the Lewis dot symbols. Beyond characterizing strong bonds, the quasi-atomic analysis also yields an understanding of the weak interactions, such as vicinal, hyperconjugative and radical stabilizations, which can make substantial contributions to the molecular bonding structure.

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Source
http://dx.doi.org/10.1021/acs.jpca.7b07054DOI Listing

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