𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

✍ Scribed by Wang, Hongfei ;Wang, Meishan ;Xin, Mingliang ;Liu, Enfu ;Yang, Chuanlu


Book ID
111489252
Publisher
Walter de Gruyter GmbH
Year
2011
Tongue
English
Weight
592 KB
Volume
9
Category
Article
ISSN
2391-5471

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


DFT/TDDFT study on the excited-state hyd
✍ Hongfei Wang; Meishan Wang; Enfu Liu; Mingliang Xin; Chuanlu Yang πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 350 KB

The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogen-bonding dynamics of methyl cyanide (MeCN) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations, electronic transition energies and correspo

Reconsideration on hydrogen bond strengt
✍ Chuang Miao; Ying Shi πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 151 KB

## Abstract In this work, the excited‐state hydrogen bonding dynamics of photoexcited coumarin 102 in aqueous solvent is reconsidered. The electronically excited states of the hydrogen bonded complexes formed by coumarin 102 (C102) chromophore and the hydrogen donating water solvent have been inves

A TD-DFT study on the hydrogen bonding o
✍ Yu-Fang Liu; Da-Peng Yang; De-Heng Shi; Jin-Feng Sun πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 862 KB

## Abstract Time‐dependent density functional theory (TD‐DFT) method was used to study the excited‐state hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub