Solvation-Enhanced Intermolecular Charge Transfer Interaction in Organic Cocrystals: Enlarged C-C Surface Close Contact in Mixed Packing between PTZ and TCNB.

ABSTRACT: The mixed π-π packing of the donor (D) and acceptor (A) molecules is the highlighting feature of the intermolecular interactions following charge transfer (CT) issues in organic cocrystal systems. There is an inverse relationship between the D-A interplanar distance and the intermolecular CT interaction. However, the D-A C-C surface close contact (relative areas) on the intermolecular CT interactions in organic cocrystal systems is rarely investigated. Herein, we designed and constructed a novel cocrystal and its solvate cocrystal. The structural and electrostatic potential analyses suggest that the solvation destroys the N-H···N hydrogen bond interaction between phenothiazine (PTZ) and 1,2,4,5-tetracyanobenzene (TCNB), which causes the TCNB molecules to have a 90° rotation along the norma

SUBMITTER: Wang J 

PROVIDER: S-EPMC6648522 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature