Molecular structure of 1:1 complex of 1,4-dimethylpiperazine di-betaine with l-tartaric acid studied by X-ray diffraction, FTIR, Raman and NMR spectroscopy and DFT calculations

2008 ◽  
Vol 891 (1-3) ◽  
pp. 258-265 ◽  
Author(s):  
Z. Dega-Szafran ◽  
A. Katrusiak ◽  
M. Szafran
Keyword(s):  
Molecular Structure ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Tartaric Acid ◽  
X Ray Diffraction ◽  
X Ray

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.

Amido-tert-butylimido-vanadium(V)-Verbindungen. Darstellung, Reaktionen und 51V-NMR-spektroskopische Untersuchungen / Amido-tert-butylimidovanadium(V) Compounds. Synthesis, Reactions and 51V NMR Spectroscopic Studies

2001 ◽  
Vol 56 (11) ◽  
pp. 1100-1108 ◽  
Author(s):  
Fritz Preuss ◽  
Monika Vogel ◽  
Uwe Fischbeck ◽  
Jens Pemer ◽  
Gerhard Overhoff ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nmr Spectroscopy ◽  
Diffraction Analysis ◽  
Spectroscopic Studies ◽  
Binuclear Complexes ◽  
X Ray Diffraction ◽  
X Ray ◽  
51V Nmr ◽  
Synthesis Reactions

The reactions of tBuN = VCl2 · DME with LiX (X = NHtBu, NR2, OSiPh3, SR, Alkyl, Cp) have been studied. LiNHtBu and LiCH3 furnish the binuclear diamagnetic tert-butylimido-vanadium( IV) compounds [(μ-NtBu)2V2X4]; in all other cases only the vanadium(V) compounds tBuN=VX3 and tBuN=VCpCl2 formed by disproportionation reactions of vanadium(IV) can be isolated. The syntheses of various mononuclear amido tert-butylimido-vanadium(V) complexes as well as of the binuclear complexes [μ-NtBu)2V2(NtBu)2Cl2] and [(μ-0)V2(NtBu)2Cp2Cl2] are also described. All compounds obtained have been characterized by 51V NMR spectroscopy. tBuN=V(OMe)3 was investigated by X-ray diffraction analysis; the molecular structure has been found to be that of a binuclear vanadium(V) complex with two bridging methoxo ligands.

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

Molecular Structure of Heterocycles: 2#NMR Spectroscopy, X- ray Diffraction, and Semiempirical MO Calculations of 5-Bromo-4, 6-dimethoxy-4-trichloromethyl-hexahydropyrimidin-2-one.

1998 ◽  
Vol 31 (6) ◽  
pp. 1125-1139 ◽  
Author(s):  
Marcos A. P. Martins ◽  
Nilo Zanatta ◽  
Iraci L. Pacholski ◽  
Hélio G. Bonacorso ◽  
Manfredo Hömer ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nmr Spectroscopy ◽  
X Ray Diffraction ◽  
Mo Calculations ◽  
X Ray ◽  
Semiempirical Mo Calculations

scholarly journals 6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis

2021 ◽  
Author(s):  
Inna Nikolaevna Kolesnikova ◽  
Vladimir Vladimirovich Kuznetsov ◽  
Alexander Sergeevich Goloveshkin ◽  
Nikolai Andreevich Chegodaev ◽  
Nina Nikolaevna Makhova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nmr Spectroscopy ◽  
Diffraction Analysis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
X Ray

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.

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