Combining Vibrational Spectroscopies with Quantum Chemical Calculations for Molecular-Level Understanding of Reaction Mechanisms on Catalytic Surfaces

2013 ◽  
pp. 153-176 ◽  
Author(s):  
Simon G. Podkolzin ◽  
George B. Fitzgerald ◽  
Bruce E. Koel
Keyword(s):  
Quantum Chemical Calculations ◽  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Catalytic Surfaces ◽  
Vibrational Spectroscopies

scholarly journals Initial Products and Reaction Mechanisms for Fast Pyrolysis of Synthetic G-Lignin Oligomers with β-O-4 Linkages via On-Line Mass Spectrometry and Quantum Chemical Calculations

2017 ◽  
Vol 2 (24) ◽  
pp. 7185-7193 ◽  
Author(s):  
Huaming Sheng ◽  
Priya Murria ◽  
John C. Degenstein ◽  
Weijuan Tang ◽  
James S. Riedeman ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quantum Chemical Calculations ◽  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Fast Pyrolysis ◽  
Line Mass ◽  
On Line

scholarly journals Understanding the ionic liquid [NC4111][NTf2] from individual building blocks: an IR-spectroscopic study

2015 ◽  
Vol 17 (13) ◽  
pp. 8518-8529 ◽  
Author(s):  
Kenny Hanke ◽  
Matin Kaufmann ◽  
Gerhard Schwaab ◽  
Martina Havenith ◽  
Conrad T. Wolke ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Spectroscopic Study ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Building Blocks ◽  
Spectroscopic Methods ◽  
Ir Spectroscopic

This study uses complementary spectroscopic methods in combination with quantum chemical calculations to explore at a molecular level the ionic liquid [NC4111][NTf2] from single ions to the bulk.

scholarly journals Toward unidirectional switches: 2-(2-Hydroxyphenyl)pyridine and 2-(2-methoxyphenyl)pyridine derivatives as pH-triggered pivots

2012 ◽  
Vol 8 ◽  
pp. 977-985 ◽  
Author(s):  
Christina Tepper ◽  
Gebhard Haberhauer
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Uv Spectroscopy ◽  
Switching Process ◽  
Pyridine Derivative ◽  
Pyridine Derivatives

The pH-induced switching process of 2-(2-hydroxyphenyl)pyridine and 2-(2-methoxyphenyl)pyridine derivatives was investigated with the help of UV spectroscopy. Quantum chemical calculations at the B3LYP/6-31G* level of theory were performed to show that in the case of 2-(2-methoxyphenyl)-3-methylpyridine and 2-(2-hydroxyphenyl)-3-methylpyridine the rotation during the switching process proceeds unidirectionally at the molecular level. If a 2-(2-methoxyphenyl)pyridine derivative is fixed to a chiral cyclopeptidic scaffold, a unidirectional progress of the rotation is achieved macroscopically.

Heterocyclization of (Acridin-9-yl)thiosemicarbazides with Dimethyl Acetylenedicarboxylate

2007 ◽  
Vol 72 (3) ◽  
pp. 347-362 ◽  
Author(s):  
Jana Tomaščiková ◽  
Ján Imrich ◽  
Ivan Danihel ◽  
Stanislav Böhm ◽  
Pavol Kristian
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Dimethyl Acetylenedicarboxylate ◽  
C Nmr

Two types of (acridin-9-yl)thiosemicarbazides with the acridine moiety in the thiourea part (Acr-NHCS, 10a, 10b) and hydrazine part (Acr-NHNHCS, 12a-12c) were prepared to investigate their reactions with dimethyl acetylenedicarboxylate. Five-membered thiazolidinone derivatives 15a, 15b, 19a-19c were formed; some aspects of corresponding reaction mechanisms are discussed. 1D and 2D 1H and 13C NMR spectroscopy and DFT quantum chemical calculations were used to elucidate the structure of the compounds.

Molecular Level Insights into Atomic Layer Deposition of CdS by Quantum Chemical Calculations

2010 ◽  
Vol 114 (39) ◽  
pp. 16618-16624 ◽  
Author(s):  
Jukka T. Tanskanen ◽  
Jonathan R. Bakke ◽  
Stacey F. Bent ◽  
Tapani A. Pakkanen
Keyword(s):  
Atomic Layer Deposition ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Atomic Layer ◽  
Layer Deposition
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