Syntheses, Structures, and VT NMR Studies of Diselenophosphates of Group 14 Organometals. DFT Calculations for Gas-Phase Stability of Dinuclear Ions, [(Ph3M)2{μ-Se, Se-P(OR)2}]+(M = Ge, Sn, and Pb)

2005 ◽  
Vol 24 (16) ◽  
pp. 4072-4078 ◽  
Author(s):  
C. W. Liu ◽  
Tarlok S. Lobana ◽  
Jie-Liang Xiao ◽  
Hong-Yuan Liu ◽  
Ben-Jie Liaw ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Phase Stability ◽  
Group 14 ◽  
Nmr Studies ◽  
Vt Nmr

scholarly journals 1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

2014 ◽  
Vol 16 (29) ◽  
pp. 15699-15708 ◽  
Author(s):  
Ryszard B. Nazarski ◽  
Włodzimierz Makulski
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gas Phase ◽  
Structural Study ◽  
Group 14 ◽  
Computational Protocol ◽  
Isolated Molecules

The gas-phase 1J0,CHs in ‘isolated’ molecules of EMe4 were determined and discussed in terms of their geometric/electronic properties obtained from DFT calculations.

scholarly journals Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers: Implications for Condensation Thermodynamics

2019 ◽  
Vol 123 (44) ◽  
pp. 9594-9599 ◽  
Author(s):  
Jonas Elm ◽  
Noora Hyttinen ◽  
Jack J. Lin ◽  
Theo Kurtén ◽  
Nønne L. Prisle
Keyword(s):  
Dicarboxylic Acid ◽  
Gas Phase ◽  
Phase Stability

Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide

2020 ◽  
Vol 22 (9) ◽  
pp. 5057-5069 ◽  
Author(s):  
Jae-ung Lee ◽  
Yeonjoon Kim ◽  
Woo Youn Kim ◽  
Han Bin Oh
Keyword(s):  
Graph Theory ◽  
Dft Calculations ◽  
Gas Phase ◽  
Density Functional ◽  
Reaction Pathway ◽  
Peptide Sequencing ◽  
Phase Reaction ◽  
Functional Theory ◽  
Fragmentation Mechanisms ◽  
Gas Phase Fragmentation

A new approach for elucidating gas-phase fragmentation mechanisms is proposed: graph theory-based reaction pathway searches (ACE-Reaction program) and density functional theory (DFT) calculations.

Gas phase infrared spectra and corresponding DFT calculations of , -diphenylpolyenes

2010 ◽  
Vol 259 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Lars Biemann ◽  
Michaela Braun ◽  
Karl Kleinermanns
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Infrared Spectra

scholarly journals Silylated gallium and indium chalcogenide ring systems as potential precursors to ME (E=O, S) materials

2013 ◽  
Vol 11 (7) ◽  
pp. 1225-1238
Author(s):  
Iliana Medina-Ramírez ◽  
Cynthia Floyd ◽  
Joel Mague ◽  
Mark Fink
Keyword(s):  
Thermal Decomposition ◽  
Room Temperature ◽  
Membered Ring ◽  
Molecular Structures ◽  
Nmr Studies ◽  
X Ray ◽  
X Ray Crystallography ◽  
High Yields ◽  
Vt Nmr ◽  
State 1

AbstractThe reaction of R3M (M=Ga, In) with HESiR′3 (E=O, S; R′3=Ph3, iPr3, Et3, tBuMe2) leads to the formation of (Me2GaOSiPh3)2(1); (Me2GaOSitBuMe2)2(2); (Me2GaOSiEt3)2(3); (Me2InOSiPh3)2(4); (Me2InOSitBuMe2)2(5); (Me2InOSiEt3)2(6); (Me2GaSSiPh3)2(7); (Et2GaSSiPh3)2(8); (Me2GaSSiiPr3)2(9); (Et2GaSSiiPr3)2(10); (Me2InSSiPh3)3(11); (Me2InSSiiPr3)n(12), in high yields at room temperature. The compounds have been characterized by multinuclear NMR and in most cases by X-ray crystallography. The molecular structures of (1), (4), (7) and (8) have been determined. Compounds (3), (6) and (10) are liquids at room temperature. In the solid state, (1), (4), (7) and (9) are dimers with central core of the dimer being composed of a M2E2 four-membered ring. VT-NMR studies of (7) show facile redistribution between four- and six-membered rings in solution. The thermal decomposition of (1)–(12) was examined by TGA and range from 200 to 350°C. Bulk pyrolysis of (1) and (2) led to the formation of Ga2O3; (4) and (5) In metal; (7)–(10) GaS and (11)–(12) InS powders, respectively.

Phase Stability Analysis of Ternary Alkaline-Earth Hexaborides: Insights from DFT Calculations

2018 ◽  
Vol 1 (1) ◽  
pp. 105-112 ◽  
Author(s):  
Kevin M. Schmidt ◽  
Robert J. Koch ◽  
Scott T. Misture ◽  
Olivia A. Graeve ◽  
Victor R. Vasquez
Keyword(s):  
Stability Analysis ◽  
Dft Calculations ◽  
Phase Stability ◽  
Alkaline Earth

One new and six known triterpene xylosides from Cimicifuga racemosa: FT-IR, Raman and NMR studies and DFT calculations

2012 ◽  
Vol 93 ◽  
pp. 10-18 ◽  
Author(s):  
Marta K. Jamróz ◽  
Michał H. Jamróz ◽  
Jan Cz. Dobrowolski ◽  
Jan A. Gliński ◽  
Michał Gleńsk
Keyword(s):  
Dft Calculations ◽  
Cimicifuga Racemosa ◽  
Nmr Studies ◽  
Ft Ir
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