Excited-State Triple-Proton Transfer in 7-Azaindole(H2O)2and Reaction Path Studied by Electronic Spectroscopy in the Gas Phase and Quantum Chemical Calculations†

2010 ◽  
Vol 114 (42) ◽  
pp. 11161-11166 ◽  
Author(s):  
Kenji Sakota ◽  
Christophe Jouvet ◽  
Claude Dedonder ◽  
Masaaki Fujii ◽  
Hiroshi Sekiya
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Reaction Path ◽  
Electronic Spectroscopy

scholarly journals Competition between excited state proton and OH− transport via a short water wire: solvent effects open the gate

2014 ◽  
Vol 16 (26) ◽  
pp. 13047-13051 ◽  
Author(s):  
Gül Bekçioğlu ◽  
Christoph Allolio ◽  
Maria Ekimova ◽  
Erik T. J. Nibbering ◽  
Daniel Sebastiani
Keyword(s):  
Excited State ◽  
Exchange Reaction ◽  
Quantum Chemical Calculations ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Proton Exchange ◽  
Acid Base

We investigate the acid–base proton exchange reaction in a microsolvated bifunctional chromophore by means of quantum chemical calculations.

Quantum Chemical Calculations on the Reaction of Zinc and Water in Gas Phase

2013 ◽  
Vol 186 (1) ◽  
pp. 24-33 ◽  
Author(s):  
Weijuan Yang ◽  
Zhijiang Han ◽  
Junhu Zhou ◽  
Jianzhong Liu ◽  
Kefa Cen
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

scholarly journals The influences of ammonia on aerosol formation in the ozonolysis of styrene: roles of Criegee intermediate reactions

2018 ◽  
Vol 5 (5) ◽  
pp. 172171 ◽  
Author(s):  
Qiao Ma ◽  
Xiaoxiao Lin ◽  
Chengqiang Yang ◽  
Bo Long ◽  
Yanbo Gai ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Organic Aerosol ◽  
Aerosol Formation ◽  
Gas Phase Reactions ◽  
Aerosol Composition ◽  
Theoretical Methods ◽  
Criegee Intermediates ◽  
Secondary Ozonide

The influences of ammonia (NH 3 ) on secondary organic aerosol (SOA) formation from ozonolysis of styrene have been investigated using chamber experiments and quantum chemical calculations. With the value of [O 3 ] 0 /[styrene] 0 ratios between 2 and 4, chamber experiments were carried out without NH 3 or under different [NH 3 ]/[styrene] 0 ratios. The chamber experiments reveal that the addition of NH 3 led to significant decrease of SOA yield. The overall SOA yield decreased with the [NH 3 ] 0 /[styrene] 0 increasing. In addition, the addition of NH 3 at the beginning of the reaction or several hours after the reaction occurs had obviously different influence on the yield of SOA. Gas phase reactions of Criegee intermediates (CIs) with aldehydes and NH 3 were studied in detail by theoretical methods to probe into the mechanisms behind these phenomena. The calculated results showed that 3,5-diphenyl-1,2,4-trioxolane, a secondary ozonide formed through the reactions of C 6 H 5 ĊHOO· with C 6 H 5 CHO, could make important contribution to the aerosol composition. The addition of excess NH 3 may compete with aldehydes, decreasing the secondary ozonide yield to some extent and thus affect the SOA formation.

Excited‐state proton transfer in gas‐phase clusters: 2‐Naphthol⋅(NH3)n

1990 ◽  
Vol 93 (7) ◽  
pp. 4520-4532 ◽  
Author(s):  
Thierry Droz ◽  
Richard Knochenmuss ◽  
Samuel Leutwyler
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Gas Phase Clusters ◽  
Excited State Proton Transfer
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