scholarly journals Characterization of the quasi-one-dimensional compounds δ-(EDT-TTF-CONMe2)2X, X=AsF6 and Br by vibrational spectroscopy and density functional theory calculations

2014 ◽  
Vol 140 (6) ◽  
pp. 064504 ◽  
Author(s):  
Tobias Peterseim ◽  
Ágnes Antal ◽  
Martin Dressel ◽  
Patrick Batail ◽  
Natalia Drichko
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
One Dimensional

P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

2003 ◽  
Vol 57 (8) ◽  
pp. 970-976 ◽  
Author(s):  
M. Bolboaca ◽  
T. Stey ◽  
A. Murso ◽  
D. Stalke ◽  
W. Kiefer
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Density Functional ◽  
Structural Parameters ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Fourier Transform Raman Spectroscopy ◽  
Raman And Infrared Spectroscopy ◽  
Fourier Transform Raman

Fourier transform (FT) Raman and infrared spectroscopy in combination with density functional theory calculations have been applied to the vibrational characterization of the dimeric zinc diphenylphosphanyl(trimethylsilyl)amide complex [(Me3Si)2NZnPh2PNSiMe3]2 and the ortho-metallated species [Li( o-C6H4PPh2NSiMe3)]2·Et2O in relation to their parent starting materials diphenylphosphanyl (trimethylsilyl)amine Ph2P–N(H)SiMe3 and iminophosphorane Ph3P=NSiMe3. The spectroscopic changes evidenced in the spectra were correlated with the structural parameters in order to provide insight as to what extent the P–N bond is affected by the coordination to the metal center. The employment of density functional theory (DFT) calculations in addition to these spectroscopic methods offers the possibility of predicting whether the Lewis-basic imido nitrogen atom is involved in coordination not only in the solid state, but also in the gas phase.

Hydrogen bonding in amylose/DMSO complexes studied by vibrational spectroscopy and density functional theory calculations

2009 ◽  
Vol 40 (9) ◽  
pp. 1110-1116 ◽  
Author(s):  
Alberto Milani ◽  
Nur Aiman Fadel ◽  
Luigi Brambilla ◽  
Mirella Del Zoppo ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Cleavage of an Iron-Silicon Bond by Hexamethylphosphoric Triamide: Synthesis and Characterization of [SiCl3(HMPA)3]+[Fe(CO)4SiCl3]–

2009 ◽  
Vol 64 (11-12) ◽  
pp. 1553-1557 ◽  
Author(s):  
Van An Du ◽  
Stefan O. Baumann ◽  
Gregor N. Stipicic ◽  
Ulrich Schubert
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Synthesis And Characterization ◽  
Hexamethylphosphoric Triamide ◽  
Functional Theory ◽  
Iron Silicon

Addition of excess hexamethylphosphoric triamide (HMPA) to cis-Fe(CO)4(SiCl3)2 led to the exclusive formation of the new complex [SiCl3(HMPA)3]+ [Fe(CO)4SiCl3]− by cleavage of an ironsilicon bond. A reaction mechanism is presented, based on density functional theory calculations

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