On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data

2010 ◽  
Vol 133 (3) ◽  
pp. 034103 ◽  
Author(s):  
T. Tassaing ◽  
P. A. Garrain ◽  
D. Bégué ◽  
I. Baraille
Keyword(s):  
Molecular Modeling ◽  
Supercritical Water ◽  
Spectroscopic Data ◽  
Cluster Composition

scholarly journals Three New Spongian Diterpenes from the Fijian Marine Sponge Spongia sp

2009 ◽  
Vol 4 (3) ◽  
pp. 1934578X0900400 ◽  
Author(s):  
Harald Gross ◽  
Anthony D. Wright ◽  
Uwe Reinscheid ◽  
Gabriele M. König
Keyword(s):  
Molecular Modeling ◽  
Marine Sponge ◽  
Spectroscopic Data ◽  
Chemical Investigation ◽  
Complete Analysis ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Fiji Islands ◽  
Combined Strategy ◽  
Spongian Diterpene

Chemical investigation of the marine sponge Spongia sp., collected from the Fiji Islands resulted in the isolation of three new furanoditerpenoids 1-3, along with the known compounds epispongiatriol (4) and 17,19-dihydroxyspongia-13(16),14-dien-2,3-dione (5) While 1 is a new spongian diterpene with a modified oxidation pattern, compounds 2 and 3 represent two new ring A-contracted spongians, displaying a novel and unprecedented nor-spongian carbon skeleton. Despite their labile nature the structures could be established through a combined strategy including complete analysis of spectroscopic data (NMR, MS), molecular modeling and quantum-mechanical calculations.

scholarly journals Raman spectroscopic data from Formic Acid Decomposition in subcritical and supercritical water

Data in Brief ◽  
2020 ◽  
Vol 29 ◽  
pp. 105312 ◽  
Author(s):  
Brian R. Pinkard ◽  
David J. Gorman ◽  
Elizabeth G. Rasmussen ◽  
Vedant Maheshwari ◽  
John C. Kramlich ◽  
...  
Keyword(s):  
Formic Acid ◽  
Supercritical Water ◽  
Spectroscopic Data ◽  
Acid Decomposition ◽  
Raman Spectroscopic ◽  
Formic Acid Decomposition

Amanicadol, a Pimarane-type Diterpene from Phlomis amanica Vierch.

2006 ◽  
Vol 61 (11) ◽  
pp. 1433-1436 ◽  
Author(s):  
Funda N. Yalçın ◽  
Tayfun Ersöz ◽  
Erdal Bedir ◽  
Ali A. Dönmez ◽  
Michael Stavri ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Acid Ester ◽  
Spectroscopic Data ◽  
Close Agreement ◽  
Methanol Extract ◽  
Chemical Shifts ◽  
Data Interpretation ◽  
2D Nmr ◽  
Conformational Flexibility ◽  
Molecular Modeling Studies

Fractionation of the methanol extract of Phlomis amanica resulted in the isolation of a new pimarane type diterpene, amanicadol (1), together with the known glycosides lamiide, verbascoside (= acteoside), syringaresinol-4-O-β -glucoside, liriodendrin, syringin, and a caffeic acid ester, chlorogenic acid. The structure of the new compound was established on the basis of extensive 1D and 2D NMR spectroscopic data interpretation. Molecular modeling studies on 1 were conducted and showed that it exhibited low conformational flexibility. Additionally, NMR chemical shifts were calculated for 1 in vacuo, and calculated values were in very close agreement with those found experimentally.

Models of Cataclysmic Variables from Photometric and Spectroscopic Data

1979 ◽  
Vol 46 ◽  
pp. 65-74 ◽  
Author(s):  
A.C. Fabian ◽  
J.E. Pringle ◽  
J.A.J. Whelan ◽  
J.A. Bailey
Keyword(s):  
Spectroscopic Data ◽  
Cataclysmic Variables ◽  
System Parameters ◽  
Dwarf Nova ◽  
Spectroscopic Observations ◽  
Photometric And Spectroscopic Observations

Abstract.Recent photometric and spectroscopic observations of the dwarf nova system Z Cha are discussed. Methods for constraining the system parameters are applied and the disc emissivity is deduced as a function of radius. Indications are found that the disc shrinks in size with increasing time after outburst.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

NMR and molecular modeling: application to wine ageing

1998 ◽  
Vol 95 (2) ◽  
pp. 357-365 ◽  
Author(s):  
C. Saucier ◽  
I. Pianet ◽  
M. Laguerre ◽  
Y. Glories
Keyword(s):  
Molecular Modeling ◽  
Wine Ageing
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