Unraveling the structure of hydrogen bond stretching mode infrared absorption bands: An anharmonic density functional theory study on 7-azaindole dimers

2007 ◽  
Vol 127 (5) ◽  
pp. 054309 ◽  
Author(s):  
Jens Dreyer
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Infrared Absorption ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Absorption Bands ◽  
Functional Theory ◽  
Bond Stretching ◽  
Infrared Absorption Bands

Surface-Enhanced Infrared Absorption and Density Functional Theory Study of Dihydroxybenzene Isomer Adsorption on Silver Nanostructures

2013 ◽  
Vol 117 (16) ◽  
pp. 8170-8179 ◽  
Author(s):  
Donald A. Perry ◽  
Taylor M. Razer ◽  
Katherine M. Primm ◽  
TsungYen Chen ◽  
Jenna B. Shamburger ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Absorption ◽  
Density Functional ◽  
Silver Nanostructures ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Enhanced

Exploring excited state properties of 7-hydroxy and 7-methoxy 4-methycoumarin: a combined time-dependent density functional theory/effective fragment potential study

2016 ◽  
Vol 40 (3) ◽  
pp. 2211-2219 ◽  
Author(s):  
Mariyappa Ramegowda ◽  
Keremegaladoddi N. Ranjitha ◽  
Thalashasana N. Deepika
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Effective Fragment Potential ◽  
Bond Stretching ◽  
Hydrogen Bond Dynamics ◽  
Dependent Density

Hydrogen bond dynamics, C–OH bond contracting, O–H bond stretching and O–H⋯O HB strengthening reveal the ESHT in 4MU at the S1state.

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