A theoretical study on the size-dependence of ground-state proton transfer in phenol–ammonia clusters

2018 ◽  
Vol 20 (5) ◽  
pp. 3265-3276 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Kenro Hashimoto ◽  
Masahiko Hada ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Proton Transfer ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Size Dependence ◽  
Spectroscopic Analysis ◽  
Theoretical Study ◽  
Critical Size ◽  
Ir Spectroscopic ◽  
Ammonia Clusters

Quantum chemical calculations indicate that the critical size of GSPT is n = 9, supporting the IR spectroscopic analysis.

Theoretical Study on the Size Dependence of Excited State Proton Transfer in 1-Naphthol–Ammonia Clusters

2014 ◽  
Vol 119 (6) ◽  
pp. 2415-2424 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Shunpei Yoshikawa ◽  
Kenro Hashimoto ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Size Dependence ◽  
Theoretical Study ◽  
Excited State Proton Transfer ◽  
Ammonia Clusters

scholarly journals Dechdigliotoxins A–C, Three Novel Disulfide-Bridged Gliotoxin Dimers from Deep-Sea Sediment Derived Fungus Dichotomomyces cejpii

Marine Drugs ◽  
2019 ◽  
Vol 17 (11) ◽  
pp. 596 ◽  
Author(s):  
Zhaoming Liu ◽  
Zhen Fan ◽  
Zhanghua Sun ◽  
Hongxin Liu ◽  
Weimin Zhang
Keyword(s):  
Tumor Cell ◽  
Quantum Chemical Calculations ◽  
Cell Lines ◽  
Deep Sea ◽  
Quantum Chemical ◽  
Biosynthetic Pathway ◽  
Spectroscopic Analysis ◽  
Tumor Cell Lines ◽  
Disulfide Linkage ◽  
Deep Sea Sediment

Dechdigliotoxins A–C (1–3), which represented the first examples of gliotoxin dimers with an unprecedented exocyclic disulfide linkage, were obtained from a deep-sea derived fungus Dichotomomyces cejpii FS110. The structures of these compounds were elucidated on the basis of spectroscopic analysis and the absolute configurations were unambiguously determined through quantum chemical calculations, as well as DP4+ probability simulations. The proposed biosynthetic pathway suggested 1–3 were generated from unusual L-Phe and D-Ser. All the isolates were evaluated for their cytotoxicity against four tumor cell lines.

scholarly journals Theoretical study on the reaction mechanism of the thermal cis–trans isomerization of fluorine-substituted azobenzene derivatives

RSC Advances ◽  
2018 ◽  
Vol 8 (21) ◽  
pp. 11580-11588 ◽  
Author(s):  
Xiao-Mei Liu ◽  
Xing-Yi Jin ◽  
Zhi-Xiang Zhang ◽  
Jian Wang ◽  
Fu-Quan Bai
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Thermal Isomerization ◽  
Trans Isomerization ◽  
Azobenzene Derivatives

Quantum chemical calculations of a set of valid photoswitches of azobenzene compounds, with the aim of describing their thermal isomerization.

Quantum-chemical and ir spectroscopic analysis of aminophenol derivatives with antiviral activity

2012 ◽  
Vol 79 (5) ◽  
pp. 687-694 ◽  
Author(s):  
O. K. Bazyl’ ◽  
V. Ya. Artyukhov ◽  
G. V. Mayer ◽  
G. B. Tolstorozhev ◽  
M. V. Bel’kov ◽  
...  
Keyword(s):  
Antiviral Activity ◽  
Quantum Chemical ◽  
Spectroscopic Analysis ◽  
Ir Spectroscopic

scholarly journals Understanding the ionic liquid [NC4111][NTf2] from individual building blocks: an IR-spectroscopic study

2015 ◽  
Vol 17 (13) ◽  
pp. 8518-8529 ◽  
Author(s):  
Kenny Hanke ◽  
Matin Kaufmann ◽  
Gerhard Schwaab ◽  
Martina Havenith ◽  
Conrad T. Wolke ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Spectroscopic Study ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Building Blocks ◽  
Spectroscopic Methods ◽  
Ir Spectroscopic

This study uses complementary spectroscopic methods in combination with quantum chemical calculations to explore at a molecular level the ionic liquid [NC4111][NTf2] from single ions to the bulk.

Proton-transfer reaction in the ground state of phenol–ammonia clusters: an experimental study

1999 ◽  
Vol 310 (1-2) ◽  
pp. 173-179 ◽  
Author(s):  
S Martrenchard-Barra ◽  
C Dedonder-Lardeux ◽  
C Jouvet ◽  
D Solgadi ◽  
M Vervloet ◽  
...  
Keyword(s):  
Experimental Study ◽  
Proton Transfer ◽  
Ground State ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Ammonia Clusters
Sign in / Sign up

Export Citation Format

Share Document