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.

scholarly journals Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

2005 ◽  
Vol 122 (12) ◽  
pp. 124302 ◽  
Author(s):  
C. Ratsch ◽  
A. Fielicke ◽  
A. Kirilyuk ◽  
J. Behler ◽  
G. von Helden ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Structure Determination ◽  
Density Functional ◽  
Far Infrared ◽  
Functional Theory ◽  
Far Infrared Spectra

Density Functional Theory Calculations of the Structures, Binding Energies, and Infrared Spectra of Methanol Clusters

1998 ◽  
Vol 102 (1) ◽  
pp. 82-94 ◽  
Author(s):  
Fredrick C. Hagemeister ◽  
Christopher J. Gruenloh ◽  
Timothy S. Zwier
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory

Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine15N Isotopomers

1996 ◽  
Vol 100 (9) ◽  
pp. 3527-3534 ◽  
Author(s):  
Maciej J. Nowak ◽  
Leszek Lapinski ◽  
Józef S. Kwiatkowski ◽  
Jerzy Leszczyński
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Matrix Isolation ◽  
Density Functional Theory Study ◽  
Functional Theory
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