Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2

Time-dependent density functional theory

Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4′-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridine

✍ Shu-Hui Yin; Yufang Liu; Wei Zhang; Ming-Xing Guo; Peng Song 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 296 KB 👁 1 views

## Abstract In this work, the time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer excited state of 2‐(4′‐__N__,__N__‐dimethylaminophenyl)imidazo[4,5‐__b__]pyridine (DMAPIP) in methanol (MeOH) solvent. All the geom