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Showing 1 to 20 of 63 for “"aromaticity"”.
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Aromaticity Across States: A Framework for Reactivity and Structure in Organic Systems
Aromaticity and antiaromaticity are unifying concepts that shape the stability, structure, and reactivity of organic molecules. In the ground state, [4n+2] π-systems are stabilized by aromaticity, while [4n] π-systems are destabilized by antiaromaticity. Upon photoexcitation, these rules invert, as …
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Light Scattering and Electric Birefringence Studies of Gases and Liquids and Magnetic Studies of Aromaticity
Made available in DSpace on 2014-12-13T20:10:10Z (GMT). No. of bitstreams: 1 7803949.pdf: 3403968 bytes, checksum: a19247c5e3caeda3ed5c629c82742ae7 (MD5) Previous issue date: 1977
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Part One. Structures of Some Iron Carbonyl Complexes. Part Two. Studies on Aromaticity in Some Cyclic Systems
Made available in DSpace on 2014-12-13T20:09:29Z (GMT). No. of bitstreams: 1 7524279.pdf: 6563089 bytes, checksum: b9a61f96667cb611fcb81593b527b6b5 (MD5) Previous issue date: 1975
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The directed ortho-lithiation of lithium phenylsulfide and lithium phenylselenide plus sigma-aromaticity and the hexakis(phenylseleno)benzene dication
The directed ortho-lithiation of lithium phenylselenide by reaction with $n$-butyllithium in cyclohexane with $N$,$N$,$N\sp\prime$,$N\sp\prime$-tetramethylethylenediamine gives almost quantitative conversion to lithium 2-lithiobenzeneselenolate and is estimated to be seven to eight times faster …
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PERFORMANCE OF MODIFIED HETEROGENEOUS NOVEL PAN CATALYST FOR THE REMEDIATION OF REACTIVE ORANGE 16 (RO16)
… the azo dye in terms of decolouration, loss of aromaticity and consumption of H2O2, COD, and TOC were compared and evaluated. The result shows that the H2O2/Fe and UVc/H2O2/Fe systems are both suitable treatment technologies in the treatment of dye (RO16) and that unlike other conventional …
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Part I. Rhodium-catalyzed asymmetric functionalization of allylic amines Part II. Harnessing kinetic driving forces in alkyne metathesis for the synthesis of complex molecular architectures
… only a theoretical understanding of Möbius aromaticity. Over the past 17 years, other macrocycles with Möbius topology have been synthesized while researchers developed new tools for experimentally probing the aromaticity of these structurally fascinating molecules. Unfortunately, the …
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Investigating the Photophysics of New and Stable Singlet Fission Materials
… fission, examining the effects of morphology, aromaticity, and photoluminescence yield on the fission process, and developing generalised principles to aid the design of new materials. Singlet fission is the process of forming two triplet excitations from one photon and is apparent in only a …
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Dissolved Organic Matter Sources from Soil Horizons with Varying Hydrology and Distance from Wetland Edge
… ESOM in shallow organic horizons had increased aromaticity, higher molecular weight, and plant-like signatures. ESOM from deeper, mineral horizons had lower aromaticity, lower molecular weights, and protein-like signatures. Organic soil horizons had the largest quantities of ESOM, and ESOM …
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Separation and characterization of crude oils and investigation of their wetting properties on rock surfaces
… (C5-6, C6-7, C7-8, C8+) to be the same. The aromaticity of C5-6 asphaltene is the lowest among the four fractions, however highest in C8+, which is the heaviest fraction, has the highest aromaticity. A new approach to aromaticity calculation is proposed based on elemental analysis, and the …
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Exploring Molecular Systems From Chemical Physics To Biochemistry Using Classical And Quantum Mechanics
… transition metal metallapyrimidine compounds. Aromaticity was gauged using Nucleus Independent Chemical Shift calculations and Natural Chemical Shielding analysis by obtaining ring π orbital contributions to the calculated chemical shift. The paramagnetic contribution to the chemical shift was …
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The assessment of physicochemical factors influencing phosphorus mineralization and immobilization in an Illinois floodplain soil
… incubations. In the C study, residues with low aromaticity promoted P mineralization, and residues with high aromaticity and hydrophobicity led to P immobilization (Chapter 3). In the N study, NH4-N was more effective at boosting phosphatase activity and P mineralization rates than NO3-N …
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Identification and quantification of natural organic matter in the Windhoek operating company water treatment plant in Windhoek, Namibia
… UV absorbance could be ascribed to the loss of aromaticity due to depolymerisation of high molecular weight (HMW) organic matter, as is normally observed in samples of natural waters containing high levels of humic substances. Water samples had specific UV absorbance values ranging between 2.88 …
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REMEDIATION OF TEXTILE AND MINING INFLUENCED EFFLUENTS USING NOVEL HETEROGENEOUS PAN CATALYST AND MODIFIED PAN MESH
… 99.5 % decolourization and 91.9 % loss of aromaticity and 70 % mineralization were achieved in 100 minutes. The sorption of dye onto the catalyst is favourable and can be best described by a Langmuir adsorption isotherm model.The modelpredicts a maximum adsorption capacity for the PAN …
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Towards novel photoswitches for applications in organic electronics
… This is based on the concept of excited state aromaticity where the loss/gain of aromaticity is a driving force towards the barrierless switching. We report the synthesis, photophysical characterisation and DFT on the polymers produced. Although stable switching effects were not realised, the …
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Small Molecules as Amyloid Inhibitors: Molecular Dynamic Simulations with Human Islet Amyloid Polypeptide (IAPP)
… placement. These structural features influence aromaticity and hydrophobicity, principally affecting ability to disrupt IAPP(20-29) oligomer formation. This work provides key information on design considerations for T2D therapeutics.
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New Insights into the Mitigation of Asphaltene Deposition and the Utilization of Asphaltene Deposits
… the effect of asphaltenes polydispersity and aromaticity on their deposition tendency. We have compared asphaltene deposition for two model oils with the same total amount of asphaltenes but different asphaltene polydispersity distribution using a high pressure – high temperature packed bed …
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Lanthanide-based single-molecule magnets: A rational design by chemical intuition
… the effect of the chemical surroundings like aromaticity on the observation of single-molecule magnet (SMM) behaviour in a lanthanide-based complex (Dy1). Experimental techniques were combined with theoretical tools to investigate the dynamics of magnetic properties of the Dy1 and compared …
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A COMPUTATIONAL STUDY OF KETO-ENOL EQUILIBRIA OF CATECHOL IN GAS AND AQUEOUS SOLUTION PHASE
… Resonance stabilization arising from aromaticity in these six-member cyclic systems is posited, and is understood on the basis of Hückel’s theory. In addition, it is determined that the two dienol isomers are aromatic and all the other isomers are non-aromatic by investigating …
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Exploring the synthesis and functionalisation of methano[10]annulene
… affords it 3D character while retaining its aromaticity. Methano[10]annulene was first described by Vogel and Bӧll. However, their synthesis uses harsh chemicals, and over the past 50 years there have been new method development that could be applicable to the synthesis of …
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Cheminformatics for genome-scale metabolic reconstructions
… a challenge. Efficient algorithms to determine aromaticity, assign a Kekulé form, and generate tautomers are detailed. Many enzymes are selective and specific to stereochemistry. Methods for the identification, depiction, comparison, and description of stereochemistry are described.
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