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

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

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.

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

A 2-D Zn(II) coordination polymer based on 4,5-imidazoledicarboxylate and bis(benzimidazole) ligands: synthesis, crystal structure and fluorescence properties

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Xinzhao Xia ◽  
Lixian Xia ◽  
Geng Zhang ◽  
Yuxuan Jiang ◽  
Fugang Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Zigzag Chain ◽  
Supramolecular Framework ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
Hydrogen Bond Interaction ◽  
X Ray ◽  
New Type ◽  
Solid State Fluorescence

Abstract In this work, a new type of zinc(II) coordination polymer {[Zn(HIDC)(BBM)0.5]·H2O} n (Zn-CP) was synthesized using 4,5-imidazoledicarboxylic acid (H3IDC) and 2,2-(1,4-butanediyl)bis-1,3-benzimidazole (BBM) under hydrothermal conditions. Its structure has been characterized by infrared spectroscopy, elemental analysis and single crystal X-ray diffraction analysis. The Zn(II) ion is linked by the HIDC2− ligand to form a zigzag chain by chelating and bridging, and then linked by BBM to form a layered network structure. Adjacent layers are further connected by hydrogen bond interaction to form a 3-D supramolecular framework. The solid-state fluorescence performance of Zn-CP shows that compared with free H3IDC ligand, its fluorescence intensity is significantly enhanced.

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