Gleb Baryshnikov

Linköping University | LiU · Department of Science and Technology (ITN)

Phosphorescence is a phenomenon of delayed luminescence that corresponds to the radiative decay of the molecular triplet state. As a general property of molecules, phosphorescence represents a cornerstone problem of chemical physics due to the spin prohibition of the underlying triplet-singlet emission and because its analysis embraces a deep knowl...

New stable WOLEDs based on π-extended azatrioxa[8]circulenes have been fabricated. Combining the own blue emission of the azatrioxa[8]circulenes with the yellow-green emission of the “m-MTDATA:azatrioxa[8]circulene” exciplex a broad visible region, from 400 to 700 nm, is covered. The so constructed WOLEDs exhibit luminance exceeding 23700 cd m-2 an...

We fabricated a yellow organic light-emitting diode (OLED) based on the star-shaped donor compound, tri(9-hexylcarbazol-3-yl)amine, which provides formation of the interface exciplexes with the iridium(III) bis[4,6-difluorophenyl]-pyridinato-N,C2']picolinate (FIrpic). The exciplex emission is characterized by a broad band and provides a condition t...

The starburst carbazole derivative and phosphorescent bis-cyclometalated iridium(III) complex (IC2) were used for the preparation of multilayered “warm-white” organic light-emitting diodes (OLEDs), the emission spectra of which are modulated by the thickness of the phosphorescent layer. It was shown that the electroluminescence spectra of the fabri...

Organic light-emitting device (OLED) technology has found numerous applications in the development of solid state lighting, flat panel displays and flexible screens. These applications are already commercialized in mobile phones and TV sets. White OLEDs are of especial importance for lighting; they now use multilayer combinations of organic and ele...

Cyclo[n]carbons (n = 5, 7, 9, ..., 29) composed from an odd number of carbon atoms are studied computationally at density functional theory (DFT) and ab initio complete active space self-consistent field (CASSCF) levels of theory to get insight into their electronic structure and aromaticity. DFT calculations predict a strongly delocalized carbene...

Luminescent carbene–metal–amide complexes bearing group 11 metals (Cu, Ag, Au) have recently attracted great attention due to their exceptional emission efficiency and high radiative decay rates (kr). These materials provide a less costly alternative to organic light-emitting diode (OLED) emitters based on more scarce metals, such as Ir and Pt. Her...

In this work, we present findings on the syntheses and study of properties of InSe nanohybrid. The introduction of guest component in GaSe matrix leads to an increase in inhomogeneities, which is clearly confirmed by the strengthening of the low-frequency horizontal branch of Nyquist diagrams. A constant magnetic field counteracts this effect and c...

Pushing forward the red-shifting of electronic transitions in organic dyes is potentially important for applications in photodynamical chemistry and therapies. In this work, a series of BODIPY derivatives conjugated with azulene at different substituent positions were synthesized and investigated in depth. These compounds are shown to exhibit varyi...

The crystal structure of the new diazatrioxa[9]circulene and tetrahydro-diazatetraoxa[10]circulene which represent the first synthesized representatives of “higher” hetero[n]circulenes with n>8, was analyzed in details. Hirshfeld surface analyses, the d norm surfaces and two-dimensional fingerprint plots were used to verify the contributions of the...

This review summarizes the results on the aromaticity of a series of synthesized and hypothetical neutral heterocirculene molecules and their double charged ions. The aromaticity of heterocirculenes is a direct reflection of their electronic structure responsible for the specific optoelectronic and photophysical properties. We show how the presence...

Many crystalline materials form polymorphs and undergo solid–solid transitions between different forms as a function of temperature or pressure. However, there is still a poor understanding of the mechanism of transformation. Conclusions about the transformation process are typically drawn by comparing the crystal structures before and after the co...

Nitroaromatic compounds are inherently nonfluorescent, and the subpicosecond lifetimes of the singlet excited states of many small nitrated polycyclic aromatic hydrocarbons, such as nitronaphthalenes, render them unfeasible for photosensitizers and photo-oxidants, despite their immensely beneficial reduction potentials. This article reports up to a...

Concerted companion dyes (CC dyes) like XW61 have been demonstrated to be an effective platform for developing efficient DSSCs. However, the moderated phenothiazine-based electron donor in XW61 results in unsatisfactory J sc. To address this problem, a stronger fluorenyl indoline-based electron donor has been used to construct porphyrin dye XW68 an...

A corrorin parasitized hexaphyrin(1.1.1.1.1.0) 1 was synthesized by [4 + 4] condensation, and subsequent treatment with PbO2 afforded hexaphyrin 2 appended with a dipyrrinone moiety via regioselective opening of the corrorin ring. In contrast, oxidation of the corresponding corrorin−N-confused hexaphyrin(1.1.1.1.1.0) hybrid 3 afforded only a keto a...

Electrochemical methods have been proven to effectively eliminate nitrates in sewage and convert them into high value-added ammonia products. Here, after annealing treatment of metal boron cluster organic polymers formed by the combination of 1,10-phenanthroline, Cu 2 + and closo-[B 12 H 12 ] 2-, a Cu single-atom doped BCN (B-doped CN) with a diamo...

The development of advanced catalyst materials capable of efficiently capturing solar energy to drive the beneficial conversion of chemicals is a key part of the blueprint for “liquid sunlight.” Here, highly dispersed ultrafine nano-Au (B/[email protected]) was anchored in situ on B/TPTH3 formed by alternate cross-linking of closo-[B12H12]²⁻ and pr...

Electrochemical synthesis of ammonia driven by clean energy is expected to realize the supply of ammonia for distributed production of industry and agriculture. Here, nickel nanoparticles and nickel in the form of single atoms were simultaneously anchored on the electrochemically active carrier BCN matrix through a structured domain strategy, which...

We investigate the emission properties of four organic dyes containing a strong electron-donating N(CH3)2 group and an NBF2O-bearing heterocyclic moiety acting as the electron-accepting group. The four studied compounds differ in the number and positions of the fused phenyl rings included in the heterocyclic moiety. They exhibit strong emission in...

Electrochemical methods to convert high-concentration nitrates present in sewage into high-value-added ammonia do not just alleviate the problem of environmental pollution but provide less energy-intensive alternatives to the Haber–Bosch process....

In this work, a novel compound 2-(3,5,6-trichloro-1,4-benzoquinon-2-yl)-neo-fused hexaphyrin has been prepared from tetrachloroquinone and neo-fused hexaphyrin through a substitution reaction. The chemical structure of the compound has been characterized by nuclear magnetic resonance (NMR), high-resolution mass spectrum, UV-Vis spectrum, and X-ray...

Developing radical emission at ambient conditions is a challenging task since radical species are unstable in air. In the present work, we overcome this challenge by coassembling a series of tricarbonyl-substituted benzene molecules with polyvinyl alcohol (PVA). The strong hydrogen bonds between the guest dopants and the PVA host matrix protect the...

Developing radical emission at ambient conditions is a challenging task since radical species are unstable in air. In the present work, we overcome this challenge by coassembling a series of tricarbonyl‐substituted benzene molecules with polyvinyl alcohol (PVA). The strong hydrogen bonds between the guest dopants and the PVA host matrix protect the...

The fluorescence and other photophysical parameters of highly polarized, quadrupolar bis-coumarins possessing an electron-rich pyrrolo[3,2-b]pyrrole bridging unit are highly dependent on the linking position between both chromophores. Delocalization of the LUMO on the entire π-system results in intense emission and strong two-photon absorption.

Organometallic blue fluorescent Zn(II) Schiff base complexes are synthesized and explored computationally in order to use them in organic electroluminescent heterostructures. Characterization of these pyrazolone-based azomethine−zinc complexes was accomplished by various physicochemical techniques to get insight into their applicability as an activ...

In contrast to many donor-acceptor type organic luminophores exhibiting thermally activated delayed fluorescence (TADF), two deep blue TADF emitters designed in this work contain only typical electron accepting moieties with the different electron accepting abilities. Derivatives of benzophenone and diphenylsulfone substituted with phenothiazine-5,...

A doubly confused thiapentapyrrane NSP-5 was synthesized by acid-catalysed condensation. Subsequent oxidation with DDQ did not afford the expected thiasapphyrin-like product. Instead, two tetrapyrrolic macrocycles, [Formula: see text] neo-N-confused phlorin (1) and N-confused phlorin-II (2) were obtained in the yields of 14% and 18%, respectively....

Triplet fusion upconversion is useful for a broad spectrum of applications ranging from solar cells, photoredox catalysis, to biophotonics applications, especially the one in the near-infrared (NIR, > 700 nm) range. This upconverting system typically demands efficient conversion of spin-singlet harvested energy through intersystem crossing to spin-...

Abstract: In the past decades, porphyrin analogues have attracted increasing attention in light of their unique properties and potential applications in various areas. In this work, novel nonconjugated thiophene-embedded N-confused homoporphyrins 1 and 2 as well as a fully-conjugated N-fused homoporphyrin 3 have been prepared through acid-catalyzed...

Aggregation-induced emission (AIE) has been much employed for visualizing material aggregation and self-assembly. However, water is generally required for the preparation of the AIE aggregates, the operation of which limits numerous material processing behaviors. Employing hexathiobenzene-based small molecules, monopolymers, and block copolymers as...

A soluble and green‐blue fluorescent π‐extended azatrioxa[8]circulene was synthesized by oxidative condensation of a 3,6‐dihydroxycarbazole and 1,4‐anthraquinone utilizing benzofuran scaffolding. This is the first circulene to incorporate anthracene within it carbon framework. Solvent‐dependent fluorescence and bright green electroluminescence acco...

It is crucial and desirable to develop green and high-efficient strategies to regulate solid-state structures and their related material properties. However, relative to solution, it is more difficult to break and generate chemical bonds in solid states. In this work, a rubbing-induced photoluminescence on the solid states of ortho-pyridinil phenol...

Tunable electronic properties of low-dimensional materials have been the object of extensive research as such properties are highly desirable in order to provide flexibility in the design and optimization of functional devices. In this study, we account for the fact that such properties can be tuned by embedding with diverse metal atoms and theoret...

The growing interest in gene therapy is coupled with the strong need for the development of safe and efficient gene transfection vectors. A composite based on chitosan and fumed silica has been found to be a prospective gene delivery carrier. This study presents an investigation of the nature of the bonds between a series of nucleotides with a chit...

Light has played a limited role in crystal engineering, due to the fact that molecular ordering is hardly addressed via a traditional photo-chemical process. Herein, we present a non-equilibrium strategy,...

With the aim to enhance the photovoltages and efficiencies of dye sensitized solar cells (DSSCs) based on porphyrin dyes, the dialkoxyl-substituted highly twisted tetraphenylethylene (TPE) moiety has been introduced into...

It is a challenge to acquire, realize, and comprehend highly emissive phosphorescent molecules. Herein, we report that, using persulfurated benzene compounds as models, phosphorescence can be strongly enhanced through the modification of molecular conformation and crystal growth conditions. By varying the peripheral groups in these compounds, we we...

Electron-deficient π-conjugated functional dyes lie at the heart of organic optoelectronics. Adding nitro groups to aromatic compounds usually quenches their fluorescence via inter-system crossing (ISC) or internal conversion (IC). While strong electronic coupling of the nitro groups with the dyes ensures the benefits from these electron-withdrawin...

Hetero[8]circulenes have been shown to be potential charge transport materials in field-effect devices. In particular, the hole mobility of the octathia[8]circulene thin film can reach as much as 9×10−3 cm2 V−1 s−1 with on/off current ratio of 10^6 (Chem. Commun., 2008, 5354–5356). In the present paper we carry out a detailed computational study fo...

An N-confused hexapyrrolic phlorinoid 1 and its isomer N-fused hexapyrrolic phlorinoid 2 were synthesized through [4 + 2] condensation. Both 1 and 2 can be readily transformed into N-confused hexapyrrolic phlorinone 3 under aerobic conditions. Coordination of 1 with Cu(acac) 2 afforded two different mono-Cu(II) complexes 4 and 5 with CNNN and ONNN...

The recently synthesized cyclo[18]carbon molecule has been characterized in a number of studies by calculating electronic, spectroscopic, and mechanical properties. However, cyclo[18]carbon is only one member of the class of cyclo[n]carbons-standalone carbon allotrope representatives. Many of the larger members of this class of molecules have not b...

Directly linked porphyrin dimers have attracted considerable attention because of their intriguing electronic features. Most emphasis has been placed on either dimers with large dihedral angles between the constituent planar monomeric subunits or those with overall planarity, referred to as “Planar-Twisted-Planar” and “Planar-Planar-Planar”, respec...

The growing interest in gene therapy is coupled to the strong need for the development of safe and efficient gene transfection vectors. A composite based on chitosan and fumed silica has been found to be a prospective gene delivery carrier. This study presents an investigation of the nature of the bonds between a series of mono-, di- and triphospha...

Novel interrupted π-conjugated macrocycles derived from expanded porphyrinoids were synthesized, and their unique reactivity was investigated in this work. The specific porphyrin analogs, so-called phlorins and isoporphyrins, possess a meso-sp3 methylene moiety, showing inner 3NH and 1NH pyrrolic cores, respectively, and extended near-infrared (NIR...

A new method for calculating internal conversion rate constants (kIC), including the anharmonic effects, and using the lagrangian multiplier technique, is proposed. The deuteration effect on kIC was investigated for naphthalene, antracene, free base porphine (H2P) and tetraphenylporpyirn (H2TPP). The results show that anharmonic effects are importa...

Currently, the development of stable electrochemical nitrogen reduction reaction (ENRR) catalysts with high N2 conversion activity and low cost to instead of the traditional Haber-Bosch ammonia production process of high-energy consumption remains a great challenge for researchers. Here, we have immobilized reductive closo-[B12H11]- boron clusters...

Magnetizabilities and magnetically induced current densities have been calculated and analyzed for a series of antiaromatic cyclo[4k]carbons (k=2-11), iso[n]phlorins (n=4-8), expanded porphyrinoids and meso–meso, β–β, β–β triple linked porphyrin and isophlorin arrays. The cyclo[4k]carbons with k=2-6 are predicted to be closed-shell para-magnetic mo...

Flexible versus rigid molecular structures of donor-acceptor-donor type compounds are investigated with respect to efficiency of thermally activated delayed fluorescence (TADF) by theoretical and experimental approaches. Three highly efficient TADF emitters based on flexible diphenylsulfone and rigid dibenzothiophene-dioxide as acceptor units and d...

Single‐luminophore dual thermally activated delayed fluorescence properties were utilized for integrating time‐resolved imaging information. The “planets” in the artwork illustrate biological cells or units of life—the biological microenvironment resembles a cosmic space with countless unknown entities, waiting to be explored by molecular probes wi...

Luminophore mit thermisch aktivierbaren verzögerten Fluoreszenzeigenschaften wurden für die Integration zeitaufgelöster Bildgebungsinformationen genutzt. Die „Planeten“ im Bild illustrieren biologische Zellen oder andere biologische Einheiten; die biologische Mikroumgebung erinnert an den Weltraum mit zahllosen unbekannten Gebilden, die auf ihre En...

Inorganic–organic hybrid polymers based on 3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole (3,4-Hbpt) ligand were synthesized and subsequently characterized by single-crystal X-ray diffraction, FT–IR spectra, elemental analyses, thermogravimetric (TG) analyses and PXRD. The X-ray diffraction analyses revealed that the complexes [Zn(3,4-Hbpt)Cl2] and [Zn...

So far fully aromatic [n]circulenes have only been known to encompass up to eight aromatic rings (n=8), with no reports of endeavours in the synthesis of higher order analogues (n>8). Herein we present the first [9]circulene, formally a diazatrioxa[9]circulene, along with a tetrahydrodiazatetraoxa[10]circulene. The key transformation, for construct...

The fact that the lifetime of photoluminescence often is difficult to access because of the weakness of the emission signals, seriously limits the possibility to gain local bioimaging information in time‐resolved luminescence probing. We herein aim to provide a solution to this problem by creating a general photophysical strategy based on the use o...

Luminogens for a superior time‐resolved (TR) imaging effect with channel selectivity were achieved by engineering dual thermally activated delayed fluorescence (TADF) from anti‐Kasha/Kasha emission pathways. Intracellular local imaging information that is serialized and integrated was observed by calibrating the two TR signals. The technology is pe...

A new series of TADF emitters with donor-acceptor or donor-acceptor-donor structure containing 2,7-dimethoxycarbazole donor moiety and diphenylsulfone acceptor unit were synthesized and employed in non-doped sky-blue organic light emitting diodes with the external quantum efficiency reaching 9.0%. Thermal, optical and photophysical properties of fo...

The electricity provided by solar or wind power can drive nitrogen in the atmosphere combining with the ubiquitous water to form ammonia, and distributed production methods can alleviate the irreversible damage to the environment caused by the energy-intensive Haber-Bosch process. Here, we have designed a novel Ni-doped BCN heterojunction (S/M-BOPs...

The electrochemical way of reducing nitrogen to ammonia represents green and conomic advantages to phrase down irreversible damage caused by the energy-intensive Haber-Bosch process. Here, we introduce an advanced catalyst CB[7]-K2[B12H12]@Au with high dispersed and ultrafine nano-gold. CB[7]-K2[B12H12]@Au electrochemically driven ammonia yield and...

The paper presents findings on the formation of inorganic-organic hybrid material MCM-41 . The selection of a guest material proved to meet the condition of geometric complementarity of guest positions of a starting host matrix as to a guest cavitand component. The guest material appeared to be sensitive so that one could obtain the functional hybr...

Ultralong organic phosphorescence strongly depends on the formation of aggregation, while it is difficult to obtain in dilute environments on account of excessive internal and external molecular motions. Herein, ultralong single molecule phosphorescence (USMP) at room temperature was achieved in the monomer state by coassembling biphenyl and naphth...

Conjugated polymers gain much attention due to the promising applications in organic electronic device technology. In this work, we theoretically study structures and electronic properties of a novel class of nanostructures, namely one-dimensional tetrathia[8]circulenes (TTC) and tetraselena[8]circulenes (TSC) predicted to be promising semiconducti...

Oxidation of a thiophene–hexapyrrane hybrid S‐ P 6 afforded a stable conjugated open‐chain thiaheptapyrrolic helix 1 with the terminal thiophene and confused pyrrole units lying at a long distance that is adverse for further cyclization. Chelation of 1 with copper (II) ion afforded 1‐Cu , which exhibits more distant terminal units. Interestingly, f...

The first examples of a phosphorescent platinum complexes bearing 2- and 3- (2-pyridyl)benzo[b]selenophenes (PyBSe) were synthesized and fully characterized. Almost identical ionization potential values (5.6 and 5.58 eV) of the solid samples of the Pt complexes were obtained by electron photoemission spectroscopy. Having slightly different molecula...

Developing luminescent probes with long lifetime and high emission efficiency is essential for time‐resolved imaging. However, the practical applications usually suffer from emission quenching of traditional luminogens in aggregated states, or from weak emission of aggregation‐induced emission type luminogens in monomeric states. Herein, we overcom...

Long-standing radical species have raised noteworthy concerns in organic functional chemistry and materials. However, there remains a substantial challenge to produce long-standing radicals by light, because of the structural dilemmas between photoproduction and stabilization. Herein, we present a pyrrole and chloride assisted photochromic structur...

The results of theoretical studies of energy transfer from the exciplex of TCTA and Bphen molecules to CaZrO3, SrZrO3, and BaZrO3 perovskites are presented. As a result, the molecular structure of TCTA/Bphen exciplex is determined. A computational scheme is proposed that allows the efficiencies of energy transfer from the exciplex to perovskites to...

This work describes a synthetic approach where a nonplanar aromatic heterocyclic [7]helicene is compressed to yield a hetero[8]circulene containing an inner antiaromatic cyclooctatetraene (COT) core. This [8]circulene consists of four benzene rings and four heterocyclic rings, and it is the first heterocyclic [8]circulene containing three different...

Oxidative ring closure of linear oligopyrroles is one of the synthetic approaches to novel porphyrinoids with dinuclear coordination sites and helical chirality. The spatial arrangement of the pyrrolic groups of octapyrrole (P8) affected the position of the intramolecular oxidative coupling of the pyrrolic units; a tripyrrin-armed isosmaragdyrin an...

Die Zeit wird es zeigen: Luminogene werden vorgestellt, die sowohl im monomeren als auch im aggregierten Zustand effizient thermisch aktivierte verzögerte Fluoreszenz emittieren. Eine solche zweiphasige starke und langlebige Emission erlaubt es, das Material für zeitaufgelöste Lumineszenzabbildungen einzusetzen, mit einer Abbildungseffizienz, die u...

Organic luminogens constitute promising prototypes for various optoelectronic applications. Since gaining distinct color emissions normally requires the alternation of the conjugated backbone, big issues remain in material synthetic cost and skeleton compatibility while pursuing full-color luminescence. Upon a facile one-step coupling, three simple...

We present a high yielding intramolecular oxidative coupling within a diazadioxa[10]helicene to give a dihydro‐diazatrioxa[9]circulene. This is the first [n]circulene containing more the eight ortho annulated rings (n>8). The single crystal X‐ray structure reveals a tight columnar packing, with a proton from a pendant naphthalene moiety centred dir...

We present a high yielding intramolecular oxidative coupling within a diazadioxa[10]helicene to give a dihydro‐diazatrioxa[9]circulene. This is the first [n]circulene containing more the eight ortho annulated rings (n>8). The single crystal X‐ray structure reveals a tight columnar packing, with a proton from a pendant naphthalene moiety centred dir...

In the current study we demonstrate an application of four previously synthesized 1,7-diphenyl-substituted BODIPY species for inverted photovoltaic cells and for organic light-emitting devices (OLEDs). Depending on the type of substituents or annulation of the pyridone rings these dyes exhibit spectral properties in the broad visible region up to t...

Chloroform, a superstar widely applied as solvent, extractant, refrigerating fluid and adhesive, faces storage risks and environmental pressures. Herein, a brand-new strategy for storing and enriching chloroform is designed. It is shown that stable boron organic polymers BOPs-S3 with excellent hydrophobicity can be facilely prepared by combining Na...

An N‐confused phlorin isomer bearing a dipyrrin moiety at the α‐position of the confused pyrrole ring (1) was synthesized. PdII and BIII coordination at the peripheral prodigiosin‐like moiety of 1 afforded the corresponding complexes 2 and 3, respectively. Reflux of 2 in triethylamine (TEA) converted the meso‐phenyl to the PdII‐ coordinating phenox...

Different donor-acceptor-donor (D-A-D) and donor-π-bridge-acceptor-π-bridge-donor (D-π-A-π-D) systems based on quinoxaline acceptor are compared. A significant difference in electrochemical and photophysical properties was found depending on molecular structure. A luminescence shift from 539 nm up to 671 nm was observed upon extension of conjugatio...

An der Peripherie: Die periphere Koordination von PdII und BF2 mit einer N‐invertierten Phlorin‐Prodigiosin‐Chimäre löst in Gegenwart von Triethylamin (TEA) einzigartige Reaktionen aus. Im Fall von PdII wird die meso‐Phenylgruppe oxidiert, im Fall von BF2 kommt es zu einer π‐Extension über eine N,N‐Diethylaminovinylgruppe. Abstract An N‐confused p...

Single- and few-layer black phosphorous possess interesting properties suitable for various optoelectronic applications where graphene cannot be applied due to its vanishing band gap. As phosphorene tends to degrade in environments, various approaches including fluorination have been explored to passivate its surface. Several structures of fluorina...

The recently synthesized twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives have been studied computationally. Gauge-including magnetically induced current calculations predict a global nonaromatic character of the initial thia-norhexaphyrin due to the highly-twisted conformation of the macrocycle. Upon the oxidation of...

We present a new atomistic model for plasmonic excitations and optical properties of metallic nanoparticles which collectively describes their complete response in terms of fluctuating dipoles and charges that depend on the local environment and on the morphology of the composite nanoparticles. Being atomic dependent, the total optical properties,...

Cyclo[18]carbon (C18) is studied computationally at density functional theory (DFT) and ab initio levels to obtain insight into its electronic structure, aromaticity, and adsorption properties on a NaCl surface. DFT functionals with a small amount of Hartree-Fock exchange fail to determine the experimentally observed polyyne molecular structure rev...

Quantum chemical calculations of phosphorescence lifetime are performed for the first time by ab initio CC2 and TD-DFT methods for hetero[8]circulenes bearing Si and Ge atoms. According to the results of calculations, a lower value of τphos for tetragermatetrathia[8]circulene (II) originates from two factors: almost 29 times more distorted main mac...

The series of thia[7]circulenes and novel Se-, Te-, S/Te-, Se/Te-substituted [8]circulenes has been studied by calculations of nucleus-independent chemical shift indices and gauge including magnetically induced currents to interpret the heteroatom impact on the aromatic properties of these polyheterocyclic species. The calculations indicate that al...

A series of thia[7]circulenes and novel Se-, Te-, S/Te-, and Se/Te-substituted [8]circulenes have been studied by calculations of nucleus-independent chemical shift indices and gauge including magnetically induced currents to interpret the impact of heteroatoms on the aromatic properties of these polyheterocyclic species. The calculations indicate...