Engineering a Small HOMO-LUMO Gap and Intramolecular C−H Borylation by Diborene/Anthracene Orbital Intercalation
نویسندگان
چکیده
منابع مشابه
Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...
متن کاملPreparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...
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The HOMO-LUMO map is found to be a useful tool for classifying p-electron configurations of fullerenes and identifying research questions about their adjacency spectra.
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In the quantum theory ·of the electrnnic st:riucture of molecules, · the diffe., rence between the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) the so-called »HOMO-LUMO separation« plays an important role1 • We shall denote this quantity by S. Relatively little has been done tin elucidating the relationship between mole...
متن کاملTuning of the HOMO-LUMO gap of donor-substituted symmetrical and unsymmetrical benzothiadiazoles.
This article reports the design and synthesis of donor-substituted symmetrical and unsymmetrical benzothiadiazoles (BTDs) of 5-12 type D-π-A-D, D1-π-A-D2, D1-A1-A2-D2, D-A1-A2-D and D-A1-A2-A1-D by Ullmann, Suzuki and cycloaddition-retroelectrocyclization reactions. The photophysical, electrochemical and computational properties were studied and show substantial donor-acceptor interaction. Thei...
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ژورنال
عنوان ژورنال: Angewandte Chemie International Edition
سال: 2017
ISSN: 1433-7851
DOI: 10.1002/anie.201704063