Microsolvation of Pyridylbenzimidazole Isomers and Its Effect on Excited State NH···N Proton Transfer

Kumar, Aditya and Maity, Surajit (2019) Microsolvation of Pyridylbenzimidazole Isomers and Its Effect on Excited State NH···N Proton Transfer. Masters thesis, Indian institute of technology Hyderabad.

Text
MSc_Thesis_TD1344_2019.pdf
Restricted to Repository staff only until 10 May 2024.
Download (1MB) | Request a copy

Abstract

The excited state proton/hydrogen transfer (ESPT/ESHT) is one of the most important reaction pathways to many chemicals, biological phenomena such as DNA damage, radiation-induced cell damages, etc. In this, a molecule absorbs a UV-VIS photon, and in the excited electronic state, it exhibits a proton migration process within the molecular system. Understanding the ESPT mechanism is far from complete as many eminent research groups proposed different pathways for identical systems. In this project, I have been computationally investigating NH•••N proton transfer pathways in 2-(2’/3’/4’)-peridylbenzimidazole molecules in the excited state via hydrogen bonded clusters with a water molecule. We have been using B3LYP method with the def2-TZVPP basic set to calculate ground and first excited states of the monomer and their isomers (M) as well as the hydrogen bonded clusters with one and two water molecules M-(H2O) and M-(H2O)2. Here we aim to investigate the ESPT pathways at the molecular level by studying isolated hydrogen-bonded molecular clusters in the excited state.

[error in script]

IITH Creators: