Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations

2017 ◽  
Vol 121 (18) ◽  
pp. 3437-3451 ◽  
Author(s):  
Justyna Grabska ◽  
Mika Ishigaki ◽  
Krzysztof B. Beć ◽  
Marek J. Wójcik ◽  
Yukihiro Ozaki
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acids ◽  
Infrared Spectra ◽  
Density Functional ◽  
Near Infrared ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Near Infrared Spectra ◽  
Unsaturated Carboxylic Acids

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.

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