Theoretical insights into excited-state hydrogen bonding effects and intramolecular proton transfer (ESIPT) mechanism for BTS system.

ABSTRACT: In this work, N,N'-bis(salicylidene)-(2-(3',4'-diaminophenyl)benzothiazole) (named as "BTS") system was studied about its excited-state intramolecular proton transfer (ESIPT) process. The analyses about reduced density gradient (RDG) reveal the formation of two intramolecular hydrogen bonds in BTS system. Bond lengths and angles, infrared (IR) vibrations as well as frontier molecular orbitals (MOs) using TDDFT method indicate that the strength of hydrogen bond should be enhanced in the S₁ state. Particularly, hydrogen bond O1-H2···N3 undergoes larger variations compared with O4-H5···N6, which infers that hydrogen bond O1-H2···N3 may play a decisive role in the ESIPT process of BTS system. Given the two hydrogen bonds of BTS molecule, two types of potential energy curves have bee

SUBMITTER: Wang J 

PROVIDER: S-EPMC7083891 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature