scholarly journals Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements

ChemistryOpen ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 161-168 ◽  
Author(s):  
Enzo Cadoni ◽  
Giulio Ferino ◽  
Patrizia Pitzanti ◽  
Francesco Secci ◽  
Claudia Fattuoni ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray

Synthesis of two new thioesters bearing ferrocene: Vibrational characterization and ab initio calculations. X-ray crystal structure of S-(2-methoxyphenyl)ferrocenecarbothioate

Polyhedron ◽  
2010 ◽  
Vol 29 (2) ◽  
pp. 827-832 ◽  
Author(s):  
Isabel C. Henao Castañeda ◽  
Carlos O. Della Védova ◽  
Oscar E. Piro ◽  
Nils Metzler-Nolte ◽  
Jorge L. Jios
Keyword(s):  
Crystal Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray ◽  
Vibrational Characterization

Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]- P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives

2005 ◽  
Vol 60 (1) ◽  
pp. 67-74 ◽  
Author(s):  
Khodayar Gholivand ◽  
Zahra Shariatinia ◽  
Mehrdad Pourayoubi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Characterization ◽  
Crystalline Lattice ◽  
Independent Molecule ◽  
Nmr Data ◽  
Independent Molecules

Some new N-benzyl phosphoramidic acid (4-methylphenyl)ester derivatives were synthesized and characterized by 1H, 13C, 31P NMR and IR spectroscopy and elemental analysis. The structure of [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2 (2) was investigated. This compound exists in polymeric zigzag chains in the crystalline lattice produced by hydrogen bonding built from two alternating independent molecules. NMR data indicate two diastereotopic p-cresol groups as confirmed by Xray crystallography. Ab initio calculations were performed on the geometry of compound 2 at the UHF/6-311G** and B3LYP/6-311G** levels. The optimized structure of each independent molecule contains two different p-cresol groups, in agreement with the experimental results.

X-ray Crystal Structure, ab Initio Calculations, and Reactivity of 1,3,2λ5-Diazaphosphetes:  A New Type of 4-π-Electron 4-Membered Heterocycle

1996 ◽  
Vol 35 (9) ◽  
pp. 2458-2462 ◽  
Author(s):  
Gilles Alcaraz ◽  
Antoine Baceiredo ◽  
Martin Nieger ◽  
Wolfgang W. Schoeller ◽  
Guy Bertrand
Keyword(s):  
Crystal Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray ◽  
New Type ◽  
Membered Heterocycle

Polymeric [N-Lithio-benzimidazole(DMSO)2]∞ The Crystal Structure and ab initio Calculations

1992 ◽  
Vol 47 (6) ◽  
pp. 869-876 ◽  
Author(s):  
Christoph Lambert ◽  
Paul von Ragué Schleyer ◽  
M. Gary Newton ◽  
Peter Otto ◽  
Peter Schreiner
Keyword(s):  
Crystal Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Aromatic Amines ◽  
X Ray Diffraction ◽  
Model Compounds ◽  
X Ray ◽  
Diffraction Structure ◽  
Resonance Stabilization ◽  
Coulomb Attraction

That lithiated aromatic amines with more than one nitrogen atom can favor polymeric aggregates in the solid state is demonstrated by the single crystal X-ray diffraction structure of [N-lithio-benzimidazole(DMSO)2]∞ 4; ab initio calculations on model compounds and simple electrostatic models indicate that the preference of the polymeric structure over dimeric alternatives is due to resonance stabilization and to Coulomb attraction between alternating benzimidazole anions and lithium cations.

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.

N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding-Electrochemical Study and Ab Initio Calculations

2016 ◽  
Vol 3 (7) ◽  
pp. 1133-1141 ◽  
Author(s):  
Marta Feroci ◽  
Isabella Chiarotto ◽  
Francesca D'Anna ◽  
Fabrizio Gala ◽  
Renato Noto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heterocyclic Carbenes ◽  
Electrochemical Study

Conformational and isomerizational studies of 3-N,N-dimethylhydrazino-2-acetyl propenenitrile using X-ray analysis, NMR and vibrational spectra, and ab initio calculations

2009 ◽  
Vol 938 (1-3) ◽  
pp. 97-110 ◽  
Author(s):  
M. Gróf ◽  
A. Gatial ◽  
V. Milata ◽  
N. Prónayová ◽  
J. Kožíšek ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
X Ray
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