scholarly journals Modulating structure and properties in organic chromophores: influence of azulene as a building block

2014 ◽  
Vol 5 (10) ◽  
pp. 3753-3760 ◽  
Author(s):  
Masahito Murai ◽  
Sung-Yu Ku ◽  
Neil D. Treat ◽  
Maxwell J. Robb ◽  
Michael L. Chabinyc ◽  
...  
Keyword(s):  
Building Block ◽  
Theoretical Calculations ◽  
Membered Ring ◽  
Structure And Properties ◽  
Organic Chromophores

The properties of isomeric azulene derivatives, substituted through the 5-membered ring, were examined using a combination of experimentation and theoretical calculations for a series of well-defined electroactive oligomers.

Sr3BeB6O13: A New Borate in the SrO/BeO/B2O3System with Novel Tri-Six-Membered Ring (BeB6O15)10–Building Block

2013 ◽  
Vol 52 (10) ◽  
pp. 6136-6141 ◽  
Author(s):  
Wenjiao Yao ◽  
Hongwei Huang ◽  
Jiyong Yao ◽  
Tao Xu ◽  
Xingxing Jiang ◽  
...  
Keyword(s):  
Building Block ◽  
Membered Ring

π-Spacer-Linked Bisthienopyrroles with Tunable Optical Properties

Synlett ◽  
2018 ◽  
Vol 29 (19) ◽  
pp. 2567-2571 ◽  
Author(s):  
Mihaela Stefan ◽  
Chandima Bulumulla ◽  
Ruwan Gunawardhana ◽  
Prabhath Gamage ◽  
Ruvanthi Kularatne ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Optical Properties ◽  
Electrochemical Properties ◽  
Organic Semiconductors ◽  
Building Block ◽  
Theoretical Calculations ◽  
Synthesis And Characterization ◽  
Tunable Optical Properties

Thieno[3,2-b]pyrrole is an effective nonconventional semiconducting building block that could be generated in gram quantities with relatively high overall yields. Three organic semiconductors containing thieno[3,2-b]pyrrole were synthesized in good yields without requiring time-consuming column purifications. The synthesis, optical and electrochemical properties were systematically investigated.1 Introduction2 Experimental3 Synthesis and Characterization4 Theoretical Calculations5 Optical and Electrochemical Properties6 Thermal Stability7 Fluorescence Experiments8 GIXRD Data9 Conclusions

Synthesis, Structure, and Properties of a Chiral Zinc(II) Metal-Organic Framework Featuring Linear Trinuclear Secondary Building Blocks

2012 ◽  
Vol 65 (12) ◽  
pp. 1662 ◽  
Author(s):  
Zilu Chen ◽  
Chuanbing Zhang ◽  
Xianlin Liu ◽  
Zhong Zhang ◽  
Fupei Liang
Keyword(s):  
Building Block ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Building Blocks ◽  
Triangular Prism ◽  
Structure And Properties ◽  
Adsorption Selectivity ◽  
One Dimensional ◽  
Metal Organic ◽  
Organic Framework

A chiral metal-organic framework formulated as [Zn3(L-TMTA)2(4,4′-bpy)4]·24H2O (1) was prepared from the reaction of Zn(NO3)2·6H2O with trimesoyltri(L-alanine) (L-TMTAH3) in the presence of 4,4′-bipyridine (4,4′-bpy). Compound 1 features linear trinuclear secondary building blocks [Zn3(syn-syn-COO)2(μ2,η3-COO)2]2+. Each linear trinuclear secondary building block is further linked to another eight ones around it by four L-TMTA3– ligands and eight 4,4′-bpy ligands, leading to the construction of a uninodal three-dimensional framework with triangular prism-like one-dimensional channels. Dehydrated compound 1 displays remarkable adsorption selectivity on CO2 and water vapour over N2 gas.

Theoretical studies of model compounds of lathyrane-type diterpenes

2004 ◽  
Vol 82 (1) ◽  
pp. 11-18 ◽  
Author(s):  
Yukimasa Terada ◽  
Tomoo Matsuura ◽  
Yukari Mori ◽  
Shosuke Yamamura
Keyword(s):  
Ab Initio ◽  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Theoretical Calculations ◽  
Membered Ring ◽  
Orbital Method ◽  
Methyl Groups ◽  
Molecular Orbital Method ◽  
Stable Conformation ◽  
Semi Empirical

The conformation of the 11-membered ring of the lathyrane skeleton has been investigated using NMR spectra and theoretical calculations. Some other skeletons, such as jatrophane, jatrapholane, and tigliane, seem to be derived from this framework, and the conformation is important in connection with the configuration of the resultant diterpenes. The conformation of lathyrane is principally defined by the orientation of the two methyl groups; namely, the methyl groups on C1 and C6 directed above or below the ring plane. Theoretical calculations revealed that the predominant conformation is altered depending on the oxygen functional groups on the ring. As far as the bond lengths, bond angles, and dihedral angles are concerned, all calculation methods afforded reasonable results. In contrast, as regards conformational stability, only the ab initio molecular orbital method (RHF/6-31G*) predicted the most stable conformation, consistent with NOE experiments. On the other hand, the stable conformations predicted by the ab initio method (RHF/STO-3G), the semi-empirical molecular orbital method (MOPAC(PM3)), and the molecular mechanics calculations (MM3) did not necessarily agree with the conformers suggested by the NOE experiments.Key words: ab initio MO, semi-empirical MO, molecular mechanics, 11-membered ring conformation, NOE.

Interpretation of the C1s XPS Signal in Copper Phthalocyanine for Organic Photovoltaic Device Applications

2010 ◽  
Vol 1270 ◽  
Author(s):  
K. Nauka ◽  
Hou T. Ng ◽  
Eric G. Hanson
Keyword(s):  
Photoelectron Spectroscopy ◽  
Copper Phthalocyanine ◽  
Theoretical Calculations ◽  
Membered Ring ◽  
Organic Photovoltaic ◽  
High Electron ◽  
Linear Optics ◽  
Photovoltaic Devices ◽  
Light Fastness ◽  
Non Linear Optics

AbstractCopper phthalocyanine (CuPc) belongs to a class of small molecules offering particularly interesting advantages when employed in organic electronic devices. Because of its advantageous attributes like high thermal stability, inertness when exposed to acids or alkalis, relatively high electron conductivity, color and light fastness it has been employed in polymer photovoltaic devices as a unipolar dopants complementing the buckminsterfullerene (C60) acceptors and as a conductive buffer. Other organic applications include ambipolar OFETs and non-linear optics structures. X-ray photoelectron spectroscopy (XPS) has been commonly employed to monitor the quality of thin CuPc films. Although XPS analyses of CuPc have been done for over forty years there has not yet been agreement regarding interpretation of the major C1s signal, particularly in the case of non-stoichometric CuPc composition. This work presents systematic studies of the C1s signal of thin film deposits, fabricated using commercially available CuPc materials. It was found that composite C1s CuPc signal consists of five components: two related to the principal C positions within the CuPc macrocycle (C-C in 6-membered ring, C-C-N in 5-membered ring), two associated with shake-up transitions accompanying principal C transitions, and one due to mostly aliphatic impurities. Detailed analysis showed that the magnitude of shake-up peaks was approximately equal 10% to 12% of their principal transitions, in agreement with the theoretical calculations. Correspondingly, the C1s signal originating from the non-CuPc impurities quantitatively agreed with the IR attenuated total reflectance (ATR-IR) measurement of the C-H aliphatic vibrations originating from these impurities present within the CuPc layer. The proposed C1s interpretation has been successfully tested for a large number of commercial CuPc materials and provides a guideline for a routine XPS analysis of the CuPc in organic photovoltaic devices.

scholarly journals Conformational studies of aliphatic secondary ozonides (propene, 1-butene and 1-heptene) by means of FTIR spectroscopy

2006 ◽  
Vol 4 (4) ◽  
pp. 578-591 ◽  
Author(s):  
Ruta Bariseviciute ◽  
Justinas Ceponkus ◽  
Alytis Gruodis ◽  
Valdas Sablinskas
Keyword(s):  
Theoretical Calculations ◽  
Membered Ring ◽  
Aliphatic Chain ◽  
Equatorial Position ◽  
Ir Absorption ◽  
Stable Conformer ◽  
Gaseous Products ◽  
Ir Absorption Spectra ◽  
Secondary Ozonide ◽  
The One

AbstractOzonization reaction of simple alkenes was studied by means of FT infrared absorption gas spectroscopy. The reaction was performed at 95 K in neat films of the reactants. IR absorption spectra of the gaseous products were recorded. The spectra were analyzed combining experimental results with theoretical calculations performed at B3LYP 6-311++G (3df, 3pd) level. We found that among all theoretically predicted conformers of propene secondary ozonide, only one which has the O-O half-chair configuration for the five membered ring and the radical attached in the equatorial position was present in the sample. Samples of 1-butene and 1-heptene secondary ozonides consist from two conformers of very similar energy (ΔH=0.3 kJ/mol). The most stable conformer for both ozonides is the one with O-O half-chair configuration of the five membered ring and the radical attached in equatorial position and the aliphatic chain in gauche position. The second stable conformer has the aliphatic chain in anti position.

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