Study of the deposition and Raman and XPS characterization of a metal ion tetrasulphonated phthalocyanine layer at gold surfaces: density functional theory calculations to model the vibrational spectra

2005 ◽  
Vol 7 (1) ◽  
pp. 87-96 ◽  
Author(s):  
Karolien De Wael ◽  
Philippe Westbroek ◽  
Patrick Bultinck ◽  
Diederik Depla ◽  
Peter Vandenabeele ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Metal Ion ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Gold Surfaces ◽  
Functional Theory ◽  
Xps Characterization

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.

Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

2018 ◽  
Vol 22 (09n10) ◽  
pp. 771-776 ◽  
Author(s):  
Xin Chen ◽  
Chiming Wang ◽  
Yuxiang Chen ◽  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Bond Order ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Localized Molecular Orbitals ◽  
Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

2013 ◽  
Vol 26 (4) ◽  
pp. 398-408 ◽  
Author(s):  
Hui‐ling Gao ◽  
Fang Chen ◽  
Chun‐lei Wang ◽  
Guo‐bing Wang ◽  
Dong‐ming Chen
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory
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