“Like-Likes-Like” strategy for the design of electron transport materials and emitters with facilitated interlayer electron transport and improved efficiency

2022 ◽  
Author(s):  
Yibing Wu ◽  
Rui Lin ◽  
Mudassir Iqbal ◽  
Yaochen Jin ◽  
Yanping Huo ◽  
...  
Keyword(s):  
Electron Transport ◽  
Excited States ◽  
Molecular Orbitals ◽  
Novel Strategy

A novel strategy, named as “Like-Likes-Like” due to the resembled characters of structures, molecular orbitals, and ground/excited-states, is proposed for the design of electron transport materials (ETMs) and emitters with...

scholarly journals Over-expression of an electron transport protein OmcS provides sufficient NADH for d-lactate production in cyanobacterium

2021 ◽  
Vol 14 (1) ◽  
Author(s):  
Hengkai Meng ◽  
Wei Zhang ◽  
Huawei Zhu ◽  
Fan Yang ◽  
Yanping Zhang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electron Transport ◽  
Lactate Production ◽  
Transport Protein ◽  
Dominant Form ◽  
Photosynthetic Production ◽  
Reducing Equivalent ◽  
Excess Electrons ◽  
Novel Strategy ◽  
Electron Transport Protein

Abstract Background An efficient supply of reducing equivalent is essential for chemicals production by engineered microbes. In phototrophic microbes, the NADPH generated from photosynthesis is the dominant form of reducing equivalent. However, most dehydrogenases prefer to utilize NADH as a cofactor. Thus, sufficient NADH supply is crucial to produce dehydrogenase-derived chemicals in cyanobacteria. Photosynthetic electron is the sole energy source and excess electrons are wasted in the light reactions of photosynthesis. Results Here we propose a novel strategy to direct the electrons to generate more ATP from light reactions to provide sufficient NADH for lactate production. To this end, we introduced an electron transport protein-encoding gene omcS into cyanobacterium Synechococcus elongatus UTEX 2973 and demonstrated that the introduced OmcS directs excess electrons from plastoquinone (PQ) to photosystem I (PSI) to stimulate cyclic electron transfer (CET). As a result, an approximately 30% increased intracellular ATP, 60% increased intracellular NADH concentrations and up to 60% increased biomass production with fourfold increased d-lactate production were achieved. Comparative transcriptome analysis showed upregulation of proteins involved in linear electron transfer (LET), CET, and downregulation of proteins involved in respiratory electron transfer (RET), giving hints to understand the increased levels of ATP and NADH. Conclusions This strategy provides a novel orthologous way to improve photosynthesis via enhancing CET and supply sufficient NADH for the photosynthetic production of chemicals.

Excitation Energies from a Partially Spin-Restricted Wave Function

2007 ◽  
Vol 3 (1) ◽  
pp. 65-69 ◽  
Author(s):  
V.N. Glushkov
Keyword(s):  
Wave Function ◽  
Excited States ◽  
Electron Correlation ◽  
Electronic Excitation ◽  
Slater Determinant ◽  
Molecular Orbitals ◽  
Reference Configuration ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Natural Base

A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.

Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones

2003 ◽  
Vol 97 (1) ◽  
pp. 688-699 ◽  
Author(s):  
J. Pitarch-Ruiz ◽  
S. Evangelisti ◽  
D. Maynau
Keyword(s):  
Excited States ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals

Cruciforms’ Polarized Emission Confirms Disjoint Molecular Orbitals and Excited States

2012 ◽  
Vol 14 (4) ◽  
pp. 1000-1003 ◽  
Author(s):  
Matthew N. Gard ◽  
Anthony J. Zucchero ◽  
Gregory Kuzmanich ◽  
Christian Oelsner ◽  
Dirk Guldi ◽  
...  
Keyword(s):  
Excited States ◽  
Molecular Orbitals ◽  
Polarized Emission

First-Principles Study of the Electron Transport Behavior of Short Graphene Nanoribbon

2011 ◽  
Vol 287-290 ◽  
pp. 313-316
Author(s):  
Yan Wei Li ◽  
Jin Huan Yao ◽  
Sheng Kui Zhong ◽  
Ji Qiong Jiang ◽  
Xiao Xi Huang
Keyword(s):  
Spatial Distribution ◽  
Electron Transport ◽  
Density Functional ◽  
Energy Levels ◽  
Density Functional Theory Calculations ◽  
Differential Resistance ◽  
Graphene Nanoribbon ◽  
Molecular Orbitals ◽  
Function Technique ◽  
Transport Behavior

The electron transport behavior of a short graphene nanoribbon sandwiched between two gold(111) electrodes is investigated using density functional theory calculations and nonequilibrium Green’s function technique. The calculated current-voltage characteristic of the graphene nanoribbon junction shows an obvious negative differential resistance (NDR) phenomenon. The mechanism of this NDR behavior of graphene nanoribbon is discussed in terms of the evolution of the molecular energy levels, the spatial distribution of frontier molecular orbitals, and the electron transmission spectra under various applied biases. It is found that the changes of the spatial distribution of molecular orbitals near Fermi level with the applied bias lead to such NDR behavior.

scholarly journals Ab Initio Analysis of Exchange Interactions in [V2O(BIPY)4CL2]2+ Complex

2008 ◽  
Vol 3 (1) ◽  
pp. 112-117
Author(s):  
Ivan Ogurtsov ◽  
Andrei Tihonovschi
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Exchange Interactions ◽  
Boltzmann Distribution ◽  
Molecular Orbitals ◽  
Vanadium Complex ◽  
Ferromagnetic Interaction ◽  
Ci Calculations ◽  
D Orbitals

In this work an ab initio analysis of the binuclear vanadium complex [V2O(bipy)4Cl2]2+ electronic structure is performed. The ground state was calculated to be a quintet, which means a ferromagnetic interaction between centers. The orbitals participating in exchange interaction according to ROHF+CI calculations are two molecular orbitals consisting of vanadium d-orbitals and two molecular orbitals with main contributions from p-orbitals of bipyridine ligands perpendicular to V-V axis, vanadium d- and p-orbitals and μ-oxygen p-orbital. Calculated energy values of the multielectronic states are placed in accordance with Lande rule. The value of magnetic moment at 293K calculated for the complex in vacuum taking into consideration the Boltzmann distribution and the energies of the excited states is 3.95BM which is in accordance with experimental value of 3.99BM (for complex in acetone).

General-Model-Space State-Universal Coupled-Cluster Method: Excited States of Ozone

2005 ◽  
Vol 70 (6) ◽  
pp. 755-770 ◽  
Author(s):  
Xiangzhu Li
Keyword(s):  
Excited States ◽  
General Model ◽  
Model Space ◽  
Molecular Orbitals ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Normal Range ◽  
Cluster Calculations ◽  
Space State ◽  
Cluster Methods

The low-lying excited states of ozone are investigated using the recently developed general-model-space state-universal coupled-cluster methods and the results are compared with other multireference coupled-cluster and spin-adapted unitary-group coupled-cluster approaches. The role played by the choice of different molecular orbitals in coupled-cluster calculations is also explored. It is found that the low-lying 1,3B2 states are particularly sensitive to the choice of the molecular orbitals. This observation explains some significant differences between the results obtained with spin-adapted and spin-non-adapted multireference coupled-cluster approaches, as documented by earlier studies. The use of appropriate orbitals brings the effect of spin-adaptation to its normal range.

Molecular orbital calculations on dinitrogen trioxide, N2O3

1977 ◽  
Vol 30 (12) ◽  
pp. 2613 ◽  
Author(s):  
IJ Doonan ◽  
RGAR Maclagan
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Localized Molecular Orbitals ◽  
Expansion Technique ◽  
Doubly Excited ◽  
Slater Basis

A minimal Slater basis set molecular orbital calculation on dinitrogen trioxide, N2O3, is reported. In the evaluation of integrals, non-NDDO integrals were calculated by the 3G/s expansion technique. Analysis of the wave function obtained shows weak bonding between the nitrosyl and nitro fragments and a very weak attractive interaction between the cis- oxygens. The molecular orbitals for N2O3 were expanded in terms of the NO and NO2 molecular orbitals. A correlation diagram linking the N2O3 orbitals with the NO and NO2 orbitals is presented. The localized molecular orbitals for N2O3 are analysed. A configuration interaction calculation involving the ground state and nine doubly excited state configurations is reported. Two excited states have significant contributions. A comparison is made between the results obtained by using a 3G/S expansion and a calculation using a 2G/S expansion.

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