Investigation of the Prototype Silylene Reaction, SiH2+ H2O (and D2O):  Time-Resolved Gas-Phase Kinetic Studies, Isotope Effects, RRKM Calculations, and Quantum Chemical Calculations of the Reaction Energy Surface

2003 ◽  
Vol 107 (50) ◽  
pp. 11049-11056 ◽  
Author(s):  
Rosa Becerra ◽  
J. Pat Cannady ◽  
Robin Walsh
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Isotope Effects ◽  
Kinetic Studies ◽  
Reaction Energy ◽  
Time Resolved

Surprisingly Slow Reaction of Dimethylsilylene with Dimethylgermane:  Time-Resolved Kinetic Studies and Related Quantum Chemical Calculations

2008 ◽  
Vol 112 (5) ◽  
pp. 849-857 ◽  
Author(s):  
Rosa Becerra ◽  
Sergey E. Boganov ◽  
Mikhail P. Egorov ◽  
Valery I. Faustov ◽  
Irina V. Krylova ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Kinetic Studies ◽  
Time Resolved ◽  
Slow Reaction

Dimerization of Substituted Arylacetylenes—Quantum Chemical Calculations and Kinetic Studies

2018 ◽  
Vol 83 (15) ◽  
pp. 7878-7885 ◽  
Author(s):  
Sven Fabig ◽  
Alexandra Janiszewski ◽  
Martin Floß ◽  
Mathis Kreuzahler ◽  
Gebhard Haberhauer
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Kinetic Studies

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.

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of the Reaction of Silylene with Nitric Oxide

2005 ◽  
Vol 109 (6) ◽  
pp. 1071-1080 ◽  
Author(s):  
Rosa Becerra ◽  
Sarah-Jane Bowes ◽  
J. Steven Ogden ◽  
J. Pat Cannady ◽  
Matthew J. Almond ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Time Resolved ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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