Strukur und Reaktivität von Al2Cp*+ in der Gasphase. Ein experimenteller Beitrag zur Problematik der Aluminium-Aluminium- Doppelbindung / Structure and Reactivity of Al2Cp*+ in the Gas Phase. Experiments on the Problematic Nature of the Aluminum-Aluminum-Multiple Bond

2004 ◽  
Vol 59 (11-12) ◽  
pp. 1512-1518 ◽  
Author(s):  
K. Koch ◽  
H. Schnöckel
Keyword(s):  
Double Bond ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Mass Spectrometer ◽  
Quantum Chemical ◽  
Multiple Bond ◽  
New Approach ◽  
Existence And Stability ◽  
Ft Icr

The cation Al2Cp*+ descending from the tetrahedral Al4Cp*4 Cluster after using LDI as ionisation method in an FT-ICR mass spectrometer reacts with Cl2 in the gas phase. The investigation of this reaction together with quantum chemical calculations gives a new approach to the question of existence and stability of an aluminum-aluminum double bond.

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

A new approach for the acceleration of large-scale serial quantum chemical calculations of docking complexes

2018 ◽  
Vol 67 (6) ◽  
pp. 1100-1103 ◽  
Author(s):  
N. A. Anikin ◽  
A. M. Andreev ◽  
M. B. Kuz’minskii ◽  
A. S. Mendkovich
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Large Scale ◽  
New Approach

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.

scholarly journals Preparation of 2-phospholene oxides by the isomerization of 3-phospholene oxides

2020 ◽  
Vol 16 ◽  
pp. 818-832 ◽  
Author(s):  
Péter Bagi ◽  
Réka Herbay ◽  
Nikolett Péczka ◽  
Zoltán Mucsi ◽  
István Timári ◽  
...  
Keyword(s):  
Double Bond ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Methanesulfonic Acid ◽  
Thermal Conditions ◽  
Double Bond Migration ◽  
Bond Rearrangement ◽  
Migration Pathways

A series of 1-substituted-3-methyl-2-phospholene oxides was prepared from the corresponding 3-phospholene oxides by double bond rearrangement. The 2-phospholene oxides could be obtained by heating the 3-phospholene oxides in methanesulfonic acid, or via the formation of cyclic chlorophosphonium salts. Whereas mixtures of the 2- and 3-phospholene oxides formed, when the isomerization of 3-phospholene oxides was attempted under thermal conditions, or in the presence of a base. The mechanisms of the various double bond migration pathways were elucidated by quantum chemical calculations.

Molecular structure of noradrenaline according to gas-phase electron diffraction data and quantum chemical calculations

2019 ◽  
Vol 29 (4) ◽  
pp. 411-413
Author(s):  
Ekaterina P. Altova ◽  
Anatolii N. Rykov ◽  
Maxim A. Abaev ◽  
Ilya I. Marochkin ◽  
Anna L. Vilkova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Diffraction Data ◽  
Quantum Chemical ◽  
Electron Diffraction Data ◽  
Gas Phase Electron Diffraction
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