Chirality and Diastereoselection of Δ/Λ-Configured Tetrahedral Zinc Complexes through Enantiopure Schiff Base Complexes: Combined Vibrational Circular Dichroism, Density Functional Theory,1H NMR, and X-ray Structural Studies

2011 ◽  
Vol 50 (22) ◽  
pp. 11363-11374 ◽  
Author(s):  
Anne-Christine Chamayou ◽  
Steffen Lüdeke ◽  
Volker Brecht ◽  
Teresa B. Freedman ◽  
Laurence A. Nafie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
1H Nmr ◽  
Density Functional ◽  
Zinc Complexes ◽  
Vibrational Circular Dichroism ◽  
Schiff Base Complexes ◽  
Structural Studies ◽  
Functional Theory ◽  
X Ray

scholarly journals Solid State Structure and Absolute Configuration of Filifolinol Acetate

2011 ◽  
Vol 6 (6) ◽  
pp. 1934578X1100600
Author(s):  
Marcelo A. Muñoz ◽  
Alejandro Urzúa ◽  
Javier Echeverría ◽  
Brenda Modak ◽  
Pedro Joseph-Nathan
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Absolute Configuration ◽  
Spectroscopic Data ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
State Structure ◽  
Functional Theory ◽  
X Ray ◽  
C Nmr

Careful reevaluation of the 1H and 13C NMR spectroscopic data of filifolinol acetate (4) led to the reassignment of the C-10 and C-11 signals, as well as the gem-dimethyl signals. Single crystal X-ray analysis provided an independent structural confirmation of 4, and comparison of the experimental vibrational circular dichroism spectrum with calculations performed using density functional theory provided the absolute configuration of this 3H-spiro-1-benzofuran-2,1′-cyclohexane and related molecules.

Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline

CrystEngComm ◽  
2015 ◽  
Vol 17 (30) ◽  
pp. 5664-5671 ◽  
Author(s):  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Michael G. B. Drew ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Density Functional ◽  
Schiff Base Complexes ◽  
Schiff Base Ligands ◽  
Functional Theory ◽  
Tridentate Schiff Base

Three copper(ii) Schiff base complexes have been synthesized and characterized. Supramolecular assemblies in the solid state are analyzed by DFT calculations.

scholarly journals A pair of Schiff base enantiomers studied by absorption, fluorescence, electronic and vibrational circular dichroism spectroscopies and density functional theory calculation

RSC Advances ◽  
2015 ◽  
Vol 5 (46) ◽  
pp. 36813-36819 ◽  
Author(s):  
Hui-Hui Tang ◽  
Lu Zhang ◽  
Li-Li Zeng ◽  
Xue-Ming Fang ◽  
Li-Rong Lin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Circular Dichroism ◽  
Schiff Bases ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Vibrational Circular Dichroism ◽  
Functional Theory ◽  
Theory Calculation ◽  
Circular Dichroïsm

A pair of enantiomeric Schiff bases were synthesized and characterized, in particular their absolute configurations were determined by vibrational circular dichroism spectroscopy.

scholarly journals Design, Spectroscopic Characterization and Theoretical Studies of Organotin(IV) and Organosilicon(IV) Complexes with Schiff Base Ligands Derived from Amino Acids

2020 ◽  
Vol 32 (11) ◽  
pp. 2821-2828
Author(s):  
Sunita Bhanuka ◽  
Sarita Khaturia ◽  
Mamta Chahar ◽  
Har Lal Singh
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Density Functional ◽  
Chemical Potential ◽  
Structural Parameters ◽  
Schiff Base Complexes ◽  
Basis Set ◽  
Theoretical Studies ◽  
Schiff Base Ligands ◽  
Functional Theory

A new series of organotin(IV) and organosilicon(IV) complexes were synthesized using the Schiff base ligands [2-((3,4-dimethoxybenzylidene)amino)-3-(1H-indol-3-yl)propanoic acid (L1H) and 2-((3,4-dimethoxybenzylidene)amino)-3-methylbutanoic acid (L2H)]. The synthesized compounds were characterized by IR, NMR (1H and13C), elemental analysis and theoretical studies. The molar conductivity values of the complexes in DMF implied the presence of non-electrolyte species. Spectral data showed that in these complexes the metal atoms are coordinated with the Schiff base ligand acts as a bidentate ON moiety, coordinating to the metal through its carboxylate oxygen and imine nitrogen. The IR spectra of the complexes showed large differences between νasy(COO) and νsy(COO), Δν (νasy(COO)–νsy(COO)) of 260-276 cm–1, indicating monodentate nature of the carboxylate group. Furthermore, the density functional theory (DFT) calculations were executed at the B3LYP/6-31G(d,p)/ LanL2DZ basis set of theory for the optimized geometry of Schiff base complexes. The structural parameters, bond length, bond angles, chemical potential, electronegativity, hardness, softness, global electrophilicity index have been studied theoretically by density functional theory (DFT) to support the experimental results.

Spectroscopic and density functional theory investigation of novel Schiff base complexes

2013 ◽  
Vol 103 ◽  
pp. 378-387 ◽  
Author(s):  
Walid M.I. Hassan ◽  
Ehab M. Zayed ◽  
Asmaa K. Elkholy ◽  
H. Moustafa ◽  
Gehad G. Mohamed
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Density Functional ◽  
Schiff Base Complexes ◽  
Functional Theory

scholarly journals Vibrational Circular Dichroism Absolute Configuration of 9,12-Cyclomulin-13-ol, a Diterpene from Azorella and Laretia Species

2015 ◽  
Vol 10 (8) ◽  
pp. 1934578X1501000
Author(s):  
Marcelo A. Muñoz ◽  
Aurelio San-Martín ◽  
Pedro Joseph-Nathan
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Absolute Configuration ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Circular Dichroism ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Circular Dichroïsm

The absolute configuration of the diterpenoid 9,12-cyclomulin-13-ol (1), a constituent of Azorella and Laretia species, has been established by vibrational circular dichroism spectroscopy in combination with density functional theory calculations. The obtained normal diterpene absolute configuration confirms that of azorellanol (2), which was determined by single crystal X-ray diffraction.

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