Unusual Regioselective Electrophilic Substitutions in Quinoline Foldamers: Conceptual DFT and Frontier Molecular Orbital Analysis Reveal the Crucial Role of Folding and Substituents

ChemPhysChem ◽  
2012 ◽  
Vol 13 (15) ◽  
pp. 3526-3534 ◽  
Author(s):  
Madishetti Shravani ◽  
Shanigaram Balaiah ◽  
Kolupula Srinivas ◽  
K. Bhanuprakash ◽  
Ivan Huc
Keyword(s):  
Molecular Orbital ◽  
Crucial Role ◽  
Conceptual Dft ◽  
Frontier Molecular Orbital ◽  
Electrophilic Substitutions ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

On the Origin of the Bohlmann Bands

1974 ◽  
Vol 52 (22) ◽  
pp. 3787-3792 ◽  
Author(s):  
Saul Wolfe ◽  
H. Bernhard Schlegel ◽  
Myung-Hwan Whangbo ◽  
Fernando Bernardi
Keyword(s):  
Experimental Observation ◽  
Molecular Orbital ◽  
Lone Pair ◽  
Electron Pairs ◽  
Theoretical Support ◽  
Nuclear Contribution ◽  
Bond Strengths ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

A perturbational molecular orbital analysis has been performed of the strengths of the CH bonds of methylamine and methanol in their staggered conformations. This analysis leads to the prediction that a CH bond anti-coplanar to a directed lone pair is stronger than a gauche CH bond, and is in disagreement with experimental observation. The origin of the disagreement is to be found in the underestimation of the role of the nuclear–nuclear contribution to the bond strengths. Abinitio computation of the gauche and anti stretching force constants of methylamine provides quantitative theoretical support for the view that these differ because of a nuclear-dominated effect. It is suggested that effects, analogous to those observed in the Bohlmann bands, may be seen even in the absence of nonbonded electron pairs.

scholarly journals DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

2022 ◽  
Author(s):  
Noureen Kanwal ◽  
Riaz Hussain ◽  
Abdul Satar ◽  
Mohammed A. Assiri ◽  
Muhammad Imran ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Molecular Orbital ◽  
Organic Solar Cell ◽  
High Performance ◽  
Polymer Solar Cells ◽  
Reorganization Energy ◽  
Frontier Molecular Orbital ◽  
Transport Analysis ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Abstract AbstractFive new asymmetric NFA-based polymer solar cells i.e., N1-N5 are designed by doing modification in terminal groups of the acceptor part of experimentally synthesized reference molecule with (4,4,9,9-tetramethyl-4,9 dihydroselenopheno [2’,3’:5,6]-s-indaceno [1,2-b] thiophene) core. Frontier molecular orbital analysis is used to study their photovoltaic and optoelectronic properties. It confirmed the electrons' transportation from the donor to the acceptor part. It stated that all molecules have a lower bandgap than R and N2 has the lowest bandgap of 2.01 eV. The molecular orbital potential analysis confirmed the electron-withdrawing properties of the terminal groups. Optical properties studies evaluated maximum absorption with transition energies. All newly designed molecules N1-N5 show higher λmax values than R i.e., in the range of 680-740 nm with N2 having the highest λmax of 735 nm and lowest transition energy of 1.69 eV. Dipole moment studies showed that N3 has a maximum dipole moment of 7-40 D with all others having comparable values. TDM plots confirmed the electron shifting from donor to acceptor region. Reorganization energy analysis showed that N1 and N3 have the lowest reorganization energy values thus giving the highest electron mobilities. Voc calculated results of all molecules N1-N5 have lower values than R when coupled with PTB7-Th donor polymer. Charge transport analysis of N2 and PTB7-Th coupled molecule confirmed the acceptor type nature of our designed molecules.

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