Vibrational spectroscopy of polypyrrole, theoretical study

1995 ◽  
Vol 102 (8) ◽  
pp. 3104-3109 ◽  
Author(s):  
R. Kostić ◽  
D. Raković ◽  
S. A. Stepanyan ◽  
I. E. Davidova ◽  
L. A. Gribov
Keyword(s):  
Vibrational Spectroscopy ◽  
Theoretical Study

The vibrational spectroscopy of the coordinated azide anion; a theoretical study

2016 ◽  
Vol 18 (1) ◽  
pp. 414-425 ◽  
Author(s):  
Eliano Diana ◽  
Karl Gatterer ◽  
Sidney F. A. Kettle
Keyword(s):  
Group Theory ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Model Systems ◽  
Related Model ◽  
Azide Anion ◽  
Charge Distributions

DFT has been used to model azide complexes and related model systems, in order to provide an understanding of azide vibrational spectra. The spectra are controlled by the charge distributions and the metal involved. This means that a group theory-based approach will seldom enable an interpretation, even though the azide groups are commonly vibrationally coupled.

Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

2014 ◽  
Vol 140 (10) ◽  
pp. 104702 ◽  
Author(s):  
Ren-Hui Zheng ◽  
Wen-Mei Wei ◽  
Hao Liu ◽  
Yuan-Yuan Jing ◽  
Bo-Yang Wang ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Theoretical Study ◽  
Sum Frequency

Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins

2007 ◽  
Vol 843 (1-3) ◽  
pp. 57-65 ◽  
Author(s):  
Carlos A. Franca ◽  
Ana C. González Baró ◽  
Reinaldo Pis Diez
Keyword(s):  
Vibrational Spectroscopy ◽  
Theoretical Study

Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1′-Bi-2-naphthol Molecules on Water Surface

2013 ◽  
Vol 117 (21) ◽  
pp. 11117-11123 ◽  
Author(s):  
Ren-hui Zheng ◽  
Wen-mei Wei ◽  
Yuan-yuan Jing ◽  
Hao Liu ◽  
Qiang Shi
Keyword(s):  
Vibrational Spectroscopy ◽  
Water Surface ◽  
Theoretical Study ◽  
Sum Frequency

One-pot synthesis, structure, theoretical study and vibrational spectroscopy of 5-amino-4-cyano-3H-1,2-dithiole-3-thione

2008 ◽  
Vol 888 (1-3) ◽  
pp. 354-359 ◽  
Author(s):  
Yanning Cao ◽  
Hanhui Zhang ◽  
Yiji Lin ◽  
Changcang Huang ◽  
Yiping Chen ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Theoretical Study ◽  
One Pot ◽  
One Pot Synthesis
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