NONRADIATIVE DECAY ROUTE OF CINNAMATE DERIVATIVES STUDIED BY FREQUENCY AND TIME DOMAIN LASER SPECTROSCOPY IN THE GAS PHASE, MATRIX ISOLATION FTIR SPECTROSCOPY AND QUANTUM CHEMICAL CALCULATIONS

2017 ◽  
Author(s):  
Takayuki Ebata
Keyword(s):  
Ftir Spectroscopy ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Laser Spectroscopy ◽  
Time Domain ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Nonradiative Decay

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.

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