An Azulene-Fused Tetracene Diimide with a Small HOMO-LUMO Gap.
Sign Up to like & getrecommendations! Published in 2017 at "ChemPlusChem"
DOI: 10.1002/cplu.201600356
Abstract: A newly prepared tetraazulene-fused tetracene diimide (TA-fused TDI) showed absorption in the near-IR region owing to the effective extension of the π-conjugated system as well as a large two-photon absorption cross-section (σ(2) =2140 GM) at 950 nm.… read more here.
Keywords: small homo; azulene fused; fused tetracene; homo lumo ... See more keywords
Predictive Models for HOMO and LUMO Energies of N‐Donor Heterocycles as Ligands for Lanthanides Separation
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Informatics"
DOI: 10.1002/minf.201800025
Abstract: Quantum chemical calculations combined with QSPR methodology reveal challenging perspectives for the solution of a number of fundamental and applied problems. In this work, we performed the PM7 and DFT calculations and QSPR modeling of… read more here.
Keywords: lumo energies; donor heterocycles; training set; separation ... See more keywords
Assessment of electroencephalography modification by antipsychotic drugs in patients with schizophrenia spectrum disorders using frontier orbital theory: A preliminary study.
Sign Up to like & getrecommendations! Published in 2023 at "Neuropsychopharmacology reports"
DOI: 10.1002/npr2.12318
Abstract: AIM Schizophrenia is characterized by an abnormality in electroencephalography (EEG), which can be affected by antipsychotic drugs. Recently, the mechanism underlying these EEG alterations in schizophrenia patients was reframed from the perspective of redox abnormalities.… read more here.
Keywords: schizophrenia spectrum; antipsychotic drugs; homo lumo; energy ... See more keywords
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04956-1
Abstract: A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact… read more here.
Keywords: sensitivity; homo lumo; impact sensitivity; lumo gaps ... See more keywords
Measurements of HOMO-LUMO levels of poly(3-hexylthiophene) thin films by a simple electrochemical method
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Solid State Electrochemistry"
DOI: 10.1007/s10008-017-3587-2
Abstract: Though poly(3-hexylthiophene) (P3HT) is one of the most commonly used polymers in organic solar cells, a broad range of values, derived from cyclic voltammetry (CV), has been reported for the lowest unoccupied molecular orbital (LUMO)… read more here.
Keywords: thin films; poly hexylthiophene; position; homo lumo ... See more keywords
Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of PU and PCL grafted onto PEMA-co-PHEMA with DFT quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2016.12.101
Abstract: Abstract A newly synthesized polycaprolactone (PCL) and polyurethane (PU) polymers, which grafted onto poly (ethylmethacrylate-co-2-hydroxyethyl methacrylate) (PEMA-co-PHEMA) were characterized both theoretically and experimentally. The FTIR and 1 H NMR spectra were recorded for the PCL… read more here.
Keywords: molecular structure; pema phema; pcl; homo lumo ... See more keywords
Trans Influence and Substituent Effects on the HOMO-LUMO Energy Gap and Stokes Shift in Ru Mono-Diimine Derivatives.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of molecular structure"
DOI: 10.1016/j.molstruc.2019.06.005
Abstract: The ground (S0) and excited triplet (T1) electronic states and corresponding optical spectra of a series of cationic complexes [RuH(CO)L(PPh3)2]+ (L=2,2´-bipyridyl) (Rubpy), 4,4´-dicarboxylic-2,2´-bipyridyl (Rudcbpy), bis-4,4'-(N-methylamide)-2,2´-bipyridyl (Rudamidebpy), bis-4,4'-(methyl)-2,2´-bipyridyl (RudMebpy), [Ru(CO)2dcbpy(PPh3)2]2+ (Ru(2CO)dcbpy), and [Ru(H)2dcbpy(PPh3)2] (Ru(2H)dcbpy) have been… read more here.
Keywords: stokes shift; lumo energy; homo lumo; gap stokes ... See more keywords
Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00125
Abstract: The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular… read more here.
Keywords: state; homo lumo; lumo transition; lowest excited ... See more keywords