X·F (X=C, N, O and S) Noncovalent Weak Intermolecular Interactions

Abstract:

A number of X···F (X=C, N, O and S) noncovalent weak intermolecular interaction systems of CH₃-F···XO₂ (X=C, N, O and S) has been investigated at B3LYP/6-311++G(d, p) computational level. A topological analysis of the electron density for the X···F (X=C, N, O and S) noncovalent weak bonds was performed using Baders theory of atom-in-molecules (AIM). The interaction content of the F···X in H₃CF···CO₂ complex would mainly represent more π property than others. The interaction energies data without (ΔE) and with (ΔE_cp) BSSE correction showed that the stability of the four complexes of the H₃CF···DB₂ system increases in the order of H₃CF···O₃ < H₃CF···NO₂ < H₃CF···CO₂ < H₃CF···SO₂.

• Periodical: Advanced Materials Research (Volumes 881-883)
• Pages: 192-195
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.881-883.192
• Online since: January 2014
• Authors: Yan Zhi Liu, Huian Tang
• Keywords: Electron Density, Noncovalent Interactions, Theoretical Computational, Topological Analysis

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