Using Density Functional Theory To Interpret the Infrared Spectra of Flexible Cyclic Phosphazenes

2012 ◽  
Vol 116 (9) ◽  
pp. 2080-2088 ◽  
Author(s):  
Adrian K. King ◽  
David F. Plant ◽  
Peter Golding ◽  
Michael A. Lawson ◽  
Paul B. Davies
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
Cyclic Phosphazenes

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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