Racemization Mechanisms and Electronic Circular Dichroism of [4]Heterohelicenium Dyes: A Theoretical Study

Chemistry

• Circular Dichroism 33%
• Density Functional Theory 33%
• DFT-B3LYP Calculation 66%
• Dipole Moment 33%
• Electronic Circular Dichroism 100%
• Electronic Property 33%
• Electronic Transition 33%
• electronics 33%
• formation 100%
• Heteroatom 66%
• Molecular Structure 33%
• Optical Property 33%
• stability 33%

Keyphrases

• B3LYP Functional 25%
• Bridge Group 25%
• Bulky Substituents 25%
• Computational Screening 25%
• Configurational Stability 25%
• Dye Molecules 25%
• Electronic Nature 25%
• Helix pitch 25%
• Heteroatom Substitution 25%
• Hybrid Carbon Materials 25%
• Magnetic Transition 25%
• Racemization Barrier 100%
• Racemization Mechanism 100%
• Rotational Strength 75%