The location of the chemical bond. Application of long covalent bond theory to the structure of silica.

ABSTRACT: Oxygen is the most abundant terrestrial element and is found in a variety of materials, but still wanting is a universal theory for the stability and structural organization it confers. Herein, a computational molecular orbital analysis elucidates the structure, stability, and cooperative bonding of α-quartz silica (SiO₂). Despite geminal oxygen-oxygen distances of 2.61-2.64 Å, silica model complexes exhibit anomalously large O-O bond orders (Mulliken, Wiberg, Mayer) that increase with increasing cluster size-as the silicon-oxygen bond orders decrease. The average O-O bond order in bulk silica computes to 0.47 while that for Si-O computes to 0.64. Thereby, for each silicate tetrahedron, the six O-O bonds employ 52% (5.61 electrons) of the valence electrons, while the four Si-O b

SUBMITTER: Miller SA 

PROVIDER: S-EPMC9978528 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature