scholarly journals Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity

2018 ◽  
Vol 20 (45) ◽  
pp. 28751-28758 ◽  
Author(s):  
Sandra Luber
Keyword(s):  
Optical Activity ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Raman Optical Activity ◽  
Chiral Systems ◽  
Spectroscopic Signatures ◽  
Insight Into ◽  
The Way

First calculations of vibrational Raman optical activity based on localized molecular orbitals are presented, which pave the way for novel insight into spectroscopic signatures of chiral systems.

Optical Artefacts and Their Control in Raman Circular Difference Scattering Measurements

1981 ◽  
Vol 35 (1) ◽  
pp. 115-124 ◽  
Author(s):  
W. Hug
Keyword(s):  
Optical Activity ◽  
Experimental Results ◽  
Light Collection ◽  
General Application ◽  
Raman Optical Activity ◽  
Activity Measurements ◽  
Scattering Measurements ◽  
The Way

The optical sources of artificial scattering differences plaguing Raman optical activity measurements, and the precautions to be observed to avoid them, are discussed in detail. The performance of a special light collection arrangement developed by us is analyzed and its effectiveness in suppressing artefacts demonstrated by experimental results, notably the first observation of genuine Raman optical activity in the C—H stretch region. This should pave the way to a more general application of Raman optical activity measurements in stereochemistry.

scholarly journals Paving the way to conformationally unravel complex glycopeptide antibiotics by means of Raman optical activity

2021 ◽  
Vol 12 (16) ◽  
pp. 5952-5964
Author(s):  
Roy Aerts ◽  
Jente Vanhove ◽  
Wouter Herrebout ◽  
Christian Johannessen
Keyword(s):  
Optical Activity ◽  
Conformational Space ◽  
Glycopeptide Antibiotics ◽  
Raman Optical Activity ◽  
The Way

Raman optical activity tackles the complex conformational space of glycopeptide antibiotics.

New Insight into the Solution Structures of Wheat Gluten Proteins from Raman Optical Activity†

Biochemistry ◽  
2003 ◽  
Vol 42 (19) ◽  
pp. 5665-5673 ◽  
Author(s):  
Ewan W. Blanch ◽  
Donald D. Kasarda ◽  
Lutz Hecht ◽  
Kurt Nielsen ◽  
Laurence D. Barron
Keyword(s):  
Optical Activity ◽  
Wheat Gluten ◽  
Gluten Proteins ◽  
Solution Structures ◽  
Raman Optical Activity ◽  
Insight Into

Insight into vibration mode-resolved plasmon enhanced Raman optical activity

2014 ◽  
Vol 415 ◽  
pp. 165-168 ◽  
Author(s):  
Yongqing Li ◽  
ShaoXiang Sheng ◽  
Zhenglong Zhang ◽  
Liwei Liu ◽  
Mengtao Sun
Keyword(s):  
Optical Activity ◽  
Vibration Mode ◽  
Raman Optical Activity ◽  
Insight Into

A new insight into the interaction of cisplatin with DNA: ROA spectroscopic studies on the therapeutic effect of the drug

The Analyst ◽  
2016 ◽  
Vol 141 (1) ◽  
pp. 291-296 ◽  
Author(s):  
M. Gąsior-Głogowska ◽  
K. Malek ◽  
G. Zajac ◽  
M. Baranska
Keyword(s):  
Therapeutic Effect ◽  
Optical Activity ◽  
Spectroscopic Studies ◽  
Raman Optical Activity ◽  
First Time ◽  
Insight Into

Raman optical activity (ROA) spectroscopy has been applied for the first time to study the interaction of cisplatin with DNA.

Teacher digital competence: bringing education to the next level

2020 ◽  
Vol 11 (1) ◽  
pp. 22-26
Author(s):  
S.V. Tsymbal ◽  
Keyword(s):  
Deep Learning ◽  
Learning Experiences ◽  
Digital Competence ◽  
Digital Revolution ◽  
Access Information ◽  
Set Up ◽  
Insight Into ◽  
The Way

The digital revolution has transformed the way people access information, communicate and learn. It is teachers' responsibility to set up environments and opportunities for deep learning experiences that can uncover and boost learners’ capacities. Twentyfirst century competences can be seen as necessary to navigate contemporary and future life, shaped by technology that changes workplaces and lifestyles. This study explores the concept of digital competence and provide insight into the European Framework for the Digital Competence of Educators.

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

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