Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking-Assessment and Deconvolution.

ABSTRACT: The content and the molecular dynamics (MD) simulation analysis here are inspired by our recent ab initio calculation on benzonitrile (BZN), whereas the present results are to expand and develop macroscopic documentation involving data verification. MD simulations of the bulk liquid BZN in the range of 293-323 K unravel the hydrogen bond (-C≡N···H) formation with strength in the order of ortho-H ≫ meta-H ∼> para-H. The possibility for ortho-Hs to get involved in the formation of two bonds simultaneously confirms each having σ- and π-bonding features. Accordingly, we used vast efforts for structural analysis particularly based on the deconvolution of the corresponding complex correlation functions. Specific angle-dependent correlation functions led to the

SUBMITTER: Sakhtemanian L 

PROVIDER: S-EPMC9330290 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature