✦ LIBER ✦

DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas

✍ Scribed by Tavakol, Hossein; Farrokhpour, Hossein

Book ID: 120471435
Publisher: Springer-Verlag
Year: 2013
Tongue: English
Weight: 454 KB
Volume: 19
Category: Article
ISSN: 1610-2940
DOI: 10.1007/s00894-013-1883-z

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

DFT study of the gas phase proton transf

DFT study of the gas phase proton transfer in guanine assisted by water, methanol, and hydrogen peroxide

✍ Vassil B. Delchev; Hans Mikosch 📂 Article 📅 2005 🏛 Springer-Verlag 🌐 English ⚖ 593 KB

DFT study and Monte Carlo simulation on

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

✍ Ying Xue; Chan Kyung Kim; Yong Guo; Dai Qian Xie; Guo Sen Yan 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 553 KB

## Abstract Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2‐amino‐2‐oxazoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline in the gas phase and in water. Two react

The Nature of Solid-State N−H···O/O−H···

The Nature of Solid-State N−H···O/O−H···N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ···OC−CN−NH··· ⇄ ···HO−CC−NN··· Ketohydrazone−Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study

✍ Gilli, Paola; Bertolasi, Valerio; Pretto, Loretta; Lyčka, Antonín; Gilli, Gasto 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 370 KB