hap effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores n.
Download
Skip this Video
Loading SlideShow in 5 Seconds..
2012/11/07 PowerPoint Presentation
Download Presentation
2012/11/07

Loading in 2 Seconds...

play fullscreen
1 / 28

2012/11/07 - PowerPoint PPT Presentation


  • 86 Views
  • Uploaded on

HAP Effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores. 2012/11/07. Singlet electronic states of phenol. (ground state = 1A’). 210 nm = 135.9 kcal/ mol. Phenol. 272 nm = 104.9 kcal/ mol. Oscillator strength and energies (unit: kcal/ mol ).

loader
I am the owner, or an agent authorized to act on behalf of the owner, of the copyrighted work described.
capcha
Download Presentation

PowerPoint Slideshow about '2012/11/07' - teenie


An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -
Presentation Transcript
hap effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores

HAPEffects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores

2012/11/07

slide4

210 nm = 135.9 kcal/mol

Phenol

272 nm = 104.9 kcal/mol

Oscillator strength and energies (unit: kcal/mol)

slide5

TD-B3LYP/6-311+G**

CAS(9,8)/6-31+G**

slide8

2HAP-1

Oscillator strength and energies (unit: kcal/mol)

slide9

CAS(12,12)/6-31+G**

TD-B3LYP/6-311+G**

slide12

Normal form and tautomer form of 2HAP-1 at the 2A’ state

CIS/6-311+G** 2A’ state geom.

Tautomer form

Normal form

TS

slide14

2HAP-2

Oscillator strength and energies (unit: kcal/mol)

slide15

CAS(12,12)/6-31+G**

TD-B3LYP/6-311+G**

slide18

3HAP-a1

Oscillator strength and energies (unit: kcal/mol)

slide19

CAS(12,12)/6-31+G**

TD-B3LYP/6-311+G**

slide22

3HAP-a2

Oscillator strength and energies (unit: kcal/mol)

slide23

CAS(12,12)/6-31+G**

TD-B3LYP/6-311+G**

slide26

4HAP-1

Oscillator strength and energies (unit: kcal/mol)

slide27

CAS(12,12)/6-31+G**

TD-B3LYP/6-311+G**