نتایج جستجو برای: نمودار homo lumo

تعداد نتایج: 20400  

2013
Neil Thomson Alexander L Kanibolotsky Joseph Cameron Tell Tuttle Neil J Findlay Peter J Skabara

Oligofluorene-functionalised truxenes containing perfluorohexylthiophene units at the terminal positions on the arms were synthesised, and their optical and electrochemical properties were investigated to determine the effect that the perfluorohexylthiophene unit has on the HOMO and LUMO properties of the oligomers. By synthesising a molecule with longer oligofluorene arms the effects of the pe...

2008
Salim M. Khalil

Density functional theory (DFT) calculations have been performed to calculate the optimized geometries of stepwise fluorinated methylenecyclopropanes and 1-methylcyclopropenes. Increasing the number of fluorine atoms caused a destabilization of methylenecycopropane. Perfluorinated 1-methylcyclopropene was found to be present in substantial concentration. This is supported by calculations of the...

Journal: :Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 2019

Journal: :Physical chemistry chemical physics : PCCP 2014
Melanie Keppeler Emil Roduner

Two Pt-H vibrational bands at 1679 cm(-1) and 1392 cm(-1) observed with 13-atom Pt clusters supported in LTL zeolite by Fourier Transform Infrared (FTIR) spectroscopy confirms that H atoms bridge two Pt atoms across the edges of the metal cluster. An additional broad absorption band centred near 2200 cm(-1) which exhibits some substructure is assigned to low energy electronic excitations across...

2011
Jerry Ray Dias

Coronoids with holes shaped like an odd carbon benzenoid have antiaromatic holes and antiaromatic conjugated circuits. Another class of concealed diradical coronoids has been identified. They are Hückel molecular orbital diradicals (HOMO = LUMO = 0, each with a single electron occupancy) that have VB (valence-bond) structures (K 0).This new class of concealed diradical coronoids have more enhan...

Journal: :Journal of Chemical Information and Modeling 2021

The development of efficient models for predicting specific properties through machine learning is great importance the innovation chemistry and material science. However, global electronic structure like Frontier molecular orbital highest occupied (HOMO) lowest unoccupied (LUMO) energy levels their HOMO–LUMO gaps from small-sized molecule data to larger molecules remains a challenge. Here, we ...

2016
Oluwakemi A Oloba-Whenu Thomas A Albright Chirine Soubra-Ghaoui

Ring-whizzing was investigated by hybrid DFT methods in a number of polyene-Pt(diphosphinylethane) complexes. The polyenes included cyclopropenium(+), cyclobutadiene, cyclopentadienyl(+), hexafluorobenzene, cycloheptatrienyl(+), cyclooctatetraene, octafluorooctatetraene, 6-radialene, pentalene, phenalenium(+), naphthalene and octafluoronaphthalene. The HOMO of a d(10) ML2 group (with b2 symmetr...

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