Structural characterization of the hydrogen-covered C(100) surface by density functional theory calculations

The silatrane hydride compound, [N(CH2CH2O)3]SiH, reacts with CO2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH2CH2O)3]SiO2CH and [N(CH2CH2O)3]SiOCH3. The molecular structure of [N(CH2CH2O)3]SiO2CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. Density functional theory calculations indicate that the atrane motif of [N(CH2CH2O)3]SiO2CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

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Synthesis, structural characterization, density functional theory calculations, and antimicrobial, anticancer, and antimetastatic properties of nanosized heteroleptic complexes of cocaine/TMEDA with d‐block metal ions

Applied Organometallic Chemistry ◽

10.1002/aoc.6441 ◽

2021 ◽

Author(s):

Abanoub Mosaad Abdallah ◽

Nadia G. Zaki ◽

Walaa H. Mahmoud ◽

Ahmed M. El Kerdawy ◽

Gehad G. Mohamed

Keyword(s):

Density Functional Theory ◽

Metal Ions ◽

Structural Characterization ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Heteroleptic Complexes

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Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.050 ◽

2013 ◽

Vol 114 ◽

pp. 92-100 ◽

Cited By ~ 12

Author(s):

Ersin İnkaya ◽

Muharrem Dinçer ◽

Emine Şahan ◽

İsmail Yıldırım

Keyword(s):

Density Functional Theory ◽

Structural Characterization ◽

Density Functional ◽

Theoretical Calculations ◽

Functional Theory

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

Applied Spectroscopy ◽

10.1366/000370203322258931 ◽

2003 ◽

Vol 57 (8) ◽

pp. 970-976 ◽

Cited By ~ 5

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.

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