Do the basic crystal chemistry principles agree with a plethora of recent quantum chemistry data?

ABSTRACT: The main descriptors of chemical bonding such as bond order (BO) and electron density at the bond critical point, ρ_c, are customarily used to understand the crystal and electronic structure of materials, as well as to predict their reactivity and stability. They can be obtained in the framework of crystal chemistry and quantum chemistry approaches, which are mostly applied as alternatives to each other. This paper verifies the convergence of the two approaches by analyzing a plethora of quantum chemistry data available in the literature. The exponential correlation between the electron descriptors [BO _ij and ρ_c(ij)] and the length of chemical bonds, R_ij , which is basic in crystal chemistry, was confirmed for 72 atom pairs, r

SUBMITTER: Levi E 

PROVIDER: S-EPMC6126658 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature