Structure of 1-methyl-2-oxo-pyrido[2,1b][3,4]dihydropyrimidinium bromide studied by X-ray diffraction, FTIR and NMR spectroscopy and DFT calculations

2007 ◽  
Vol 843 (1-3) ◽  
pp. 107-115 ◽  
Author(s):  
M. Szafran ◽  
I. Kowalczyk ◽  
E. Bartoszak-Adamska ◽  
M. Jaskólski ◽  
B. Nowak-Wydra
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

2017 ◽  
Vol 19 (4) ◽  
pp. 2900-2907 ◽  
Author(s):  
Martin Dračínský ◽  
Jan Storch ◽  
Vladimír Církva ◽  
Ivana Císařová ◽  
Jan Sýkora
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
Internal Dynamics ◽  
X Ray ◽  
Solid Phases ◽  
Helical Molecules

Unexpected flexibility of helical molecules is observed both in solution and solid phases.

Study of Molecular Dynamics and the Solid State Phase Transition Mechanism for Unsymmetrical Thiopyrophosphate Using X-ray Diffraction, DFT Calculations and NMR Spectroscopy

2006 ◽  
Vol 110 (2) ◽  
pp. 761-771 ◽  
Author(s):  
Marek J. Potrzebowski ◽  
Grzegorz D. Bujacz ◽  
Anna Bujacz ◽  
Sebastian Olejniczak ◽  
Paweł Napora ◽  
...  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transition Mechanism

Polymorphism ofN,N′′-Diacetylbiuret Studied by Solid-State13C and15N NMR Spectroscopy, DFT Calculations, and X-ray Diffraction

2007 ◽  
Vol 13 (21) ◽  
pp. 6139-6149 ◽  
Author(s):  
Sven Macholl ◽  
Dieter Lentz ◽  
Frank Börner ◽  
Gerd Buntkowsky
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
X Ray

Conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one: a sudden story of three desmotropes

RSC Advances ◽  
2015 ◽  
Vol 5 (90) ◽  
pp. 73859-73867 ◽  
Author(s):  
Vanya B. Kurteva ◽  
Boris L. Shivachev ◽  
Rositsa P. Nikolova ◽  
Svetlana D. Simova ◽  
Liudmil M. Antonov ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Gas Phase ◽  
X Ray Diffraction ◽  
X Ray

The conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one was studied using a combination of X-ray diffraction, NMR spectroscopy in solution and the solid state, and DFT calculations in the gas phase.

An unusual reaction of a bridged triterpenoid α-diketone with acetic anhydride

1991 ◽  
Vol 56 (12) ◽  
pp. 2917-2935 ◽  
Author(s):  
Eva Klinotová ◽  
Václav Křeček ◽  
Jiří Klinot ◽  
Miloš Buděšínský ◽  
Jaroslav Podlaha ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Nmr Spectroscopy ◽  
Acetic Anhydride ◽  
Spectral Methods ◽  
X Ray Diffraction ◽  
X Ray ◽  
Mild Conditions ◽  
Condensation Products ◽  
Unsaturated Lactones ◽  
C Nmr

3β-Acetoxy-21,22-dioxo-18α,19βH-ursan-28,20β-olide (IIIa) reacts with acetic anhydride in pyridine under very mild conditions affording β-lactone IVa and γ-lactones Va and VIIa as condensation products. On reaction with pyridine, lactones Va and VIIa undergo elimination of acetic acid to give unsaturated lactones VIIIa and IXa, respectively. Similarly, the condensation of 20β,28-epoxy-21,22-dioxo-18α,19βH-ursan-3β-yl acetate (IIIb) with acetic anhydride leads to β-lactone IVb and γ-lactone Vb; the latter on heating with pyridine affords unsaturated lactone VIIIb and 21-methylene-22-ketone Xb. The structure of the obtained compounds was derived using spectral methods, particularly 1H and 13C NMR spectroscopy; structure of lactone IVa was confirmed by X-ray diffraction.

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