scholarly journals Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)·[NO3] (I) and (C8H14N4)·[ClO4]2 (II)

2018 ◽  
Vol 1161 ◽  
pp. 185-193 ◽  
Author(s):  
I. Bayar ◽  
L. Khedhiri ◽  
S. Soudani ◽  
F. Lefebvre ◽  
P.S. Pereira da Silva ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Quantum Mechanical ◽  
Organic Salts ◽  
Ir And Nmr Spectroscopy ◽  
Mechanical Investigation

Gold(I) Complexes of Secondary and Tertiary Amines. Crystal Structure of Triphenylphosphineaurio(I)qinuclidinium Tetrafluoroborate

1992 ◽  
Vol 47 (9) ◽  
pp. 1255-1260 ◽  
Author(s):  
Andreas Grohmann ◽  
Jürgen Riede ◽  
Hubert Schmidbaur
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Secondary Amine ◽  
Tertiary Amine ◽  
Elemental Analysis ◽  
Ammonium Salts ◽  
Tertiary Amines ◽  
Average Value ◽  
Ir And Nmr Spectroscopy

The secondary amine piperidine and the tertiary amine quinuclidine (l-azabicyclo[2.2.2]-octane) were reacted in THF with one equivalent of triphenylphosphinegold(I) tetrafluoroborate, [Ph3PAu]+ BF4-, to give the monoaurated ammonium salts of formula [RnNH(3-n)AuPPh3]+ BF4- (n = 2, 3). The compounds were obtained as crystalline solids in good yields, and were characterized by IR and NMR spectroscopy as well as mass spectrometry and elemental analysis. The crystal structure of the quinuclidinium salt was determined (space group Pbca, Z = 8). The analysis shows independent formula units with no intermolecular Au • • • Au contacts. The Au(I)– N bond (2.11(1) A) is significantly longer than the average value found in poly-aurated ammonium salts.

scholarly journals Palladium(II) complexes with R2edda derived ligands, Part III: Diisobutyl (s,s)-2,2'-(1,2-ethanediyldiimino)di(4-methylpentanoate) and its palladium(II) complex: Synthesis and characterization

2009 ◽  
Vol 74 (11) ◽  
pp. 1249-1258 ◽  
Author(s):  
Bojana Zmejkovski ◽  
Goran Kaludjerovic ◽  
Santiago Gómez-Ruiz ◽  
Tibor Sabo
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Nmr Spectra ◽  
Symmetry Axis ◽  
Layer Structure ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ir And Nmr Spectroscopy

A new R2edda-type ester, diisobutyl (S,S)-2,2'-(1,2-ethane-diyldiimino) di(4-methylpentanoate) dihydrochloride, [(S,S)-H2iBu2eddl]Cl2, 1, and its palladium(II) complex, dichloro(diisobutyl (S,S)-2,2'-(1,2-ethanediyldiimino) di(4-methylpentanoate))palladium(II), [PdCl2{(S,S)-iBu2eddl}], 2, were synthesized and characterized by elemental analysis, as well as IR and NMR spectroscopy. It was found that complex 2 was obtained as mixture of two diastereoisomers, observed in NMR spectra. The crystal structure of compound 1 was determined by X-ray diffraction studies and is described. The isolated crystals consisted of one dicationic species [(S,S)-H2iBu2eddl]2+ and two Cl-. The crystal system was tetragonal with the space group P42. Hydrogen bonds significant for the manner of packing are N-H1N???Cl, 3.049(3) ?, 159(3)? and N-H2N???Cl, 3.100(3) ?, 164(3)?. An infinite chain was formed building a one layer structure, usual for these types of compounds. The C2 symmetry axis of the compound passes through the C1-C1i bond vector and lies perpendicular to the plane N2Cl2.

Synthesis and Crystal Structure of Schiff Bases Based on AMTTO (AMTTO = 4-Amino-6-methyl-3-thio-3,4-dihydro-1,2,4-triazin- 5(2H)-one)

2006 ◽  
Vol 61 (11) ◽  
pp. 1421-1425 ◽  
Author(s):  
Maasoomeh Tabatabaee ◽  
Mitra Ghassemzadeh ◽  
Behnaz Zarabi ◽  
Bernhard Neumüllerc
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Microwave Irradiation ◽  
Schiff Bases ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Ir And Nmr Spectroscopy

Reaction of 4-amino-6-methyl-3-thio-3,4-dihydro-1,2,4-triazin-5(2H)-one (1) with 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, 2-pyridinecarbaldehyde, and 2,4-dichlorobenzaldehyde under classical heating and microwave irradiation in a solventfree system led to the corresponding imines (Schiff bases) 2-5. All synthesized compounds have been characterized by IR and NMR spectroscopy, mass spectrometry and by X-ray diffraction studies.

scholarly journals Spectral Characterization and Crystal Structure of 1,2-Bis-(1H-benzimidazol-2-yl)-ethane Dihydrochloride

2013 ◽  
Vol 2013 ◽  
pp. 1-5
Author(s):  
Aydin Tavman ◽  
Cigdem Sayil
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Nmr Spectra ◽  
Room Temperature ◽  
X Ray Diffraction ◽  
X Ray ◽  
Triclinic System ◽  
Ir And Nmr Spectroscopy ◽  
Ft Ir ◽  
System Characteristics

The crystal structure of 1,2-bis-(1H-benzimidazol-2-yl)-ethane dihydrochloride (1) was determined by X-ray diffraction at room temperature. The structure of1was also characterized by mass, elemental analysis, FT-IR, and NMR spectroscopy techniques. The title compound crystallizes in triclinic system and space group P-1,a=7.1350,b=9.6299(1),c=15.3340(7)Å,α=80.67(2),β=79.66(2),γ=68.395(11)∘,V=958.33(10)Å3,Z=2. Owing to theanticonformations of –CH2– groups, the entire molecule is relatively flat.H1-NMR spectra of1show AA′XX′system characteristics.

Synthesis and Caracterization of some New 1H-3-aryl-7-etoxycarbonyl-6-methyl-pyrazolo[5,1-c][1,2,4]triazoles

2008 ◽  
Vol 59 (1) ◽  
pp. 41-44
Author(s):  
Maria-Daniela Sofei ◽  
Maria Ilici ◽  
Valentin Badea ◽  
Carol Csunderlik ◽  
Vasile-Nicolae Bercean
Keyword(s):  
Mass Spectrometry ◽  
Acetic Acid ◽  
Nmr Spectroscopy ◽  
Sodium Acetate ◽  
Glacial Acetic Acid ◽  
Ir And Nmr Spectroscopy

The synthesis of 1H-3-aryl-7-ethoxycarbonyl-6-methyl-pyrazolo[5,1-c][1,2,4]triazoles (2) was carried out by cyclization of 1H-5-arylidenehydrazino-4-ethoxycarbonyl-3-methyl-pyrazoles (1) in the presence of bromine using glacial acetic acid as solvent and sodium acetate as base. The new nine obtained compounds were characterized by IR and NMR spectroscopy and mass spectrometry.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

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