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.

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.

Effect of the proton-rich environment on pyrazolequinoline chemosensor by UV spectroscopy and quantum-chemical calculations

2014 ◽  
Vol 155 ◽  
pp. 390-397
Author(s):  
Ewa Miller ◽  
Maja Sadowska-Morawiak ◽  
Stanisław Wysocki ◽  
Barbara Wandelt
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Uv Spectroscopy

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

scholarly journals Tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids - stereoselective synthesis, isolation, spectroscopic and structural elucidation

2011 ◽  
Vol 13 (3) ◽  
pp. 12-17 ◽  
Author(s):  
Donka Tasheva ◽  
Sonya Zareva
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Stereoselective Synthesis ◽  
Uv Spectroscopy ◽  
Structural Elucidation ◽  
Butyl Esters ◽  
H Nmr ◽  
Spectroscopic Characteristics

Tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids - stereoselective synthesis, isolation, spectroscopic and structural elucidation A series of seven substituted tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids has been synthesized, isolated, spectroscopically and structurally elucidated. An influence of the substituents on the spectroscopic characteristics and conformations is discussed using the data of the linear-polarized IR- (IR-LD), UV-spectroscopy and 1H-NMR. Theoretical quantum chemical calculations are carried out, with a view to explaining and supporting the experimental optical properties and the electronic structure. The stereoselective synthesis of the corresponding diastereoisomers is optimized, thus giving good yields (62-72%) and purity of the compounds

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

Sign in / Sign up

Export Citation Format

Share Document