Metal ion binding with dehydroannulenes — Plausible two-dimensional molecular sieves

Bandaru, Sateesh; Soujanya, Yarasi; Sastry, G. Narahari

doi:10.1007/s12039-007-0064-y

Cited by 5 publications

(4 citation statements)

References 23 publications

(21 reference statements)

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“…Theoretical calculations of the structures of graphyne layer fragments and single graphyne layers and their properties were continued in . A number of theoretical works dealt with studying the structures of graphyne crystals consisting of gra phyne layer stacks [39,40], graphyne crystals having a three dimensional rigid cage structure [36,41], and the structure and properties of intercalated and doped graphyne [42][43][44][45][46][47][48][49][50][51][52][53]. Graphyne nanostructures, which are similar to fullerenes, were first theoreti cally studied in [54], and graphyne nanotubes were first described in [55].…”

Section: Introductionmentioning

confidence: 99%

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp 2-hybridized states

Belenkov

Mavrinskii

Belenkova

et al. 2015

J. Exp. Theor. Phys.

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A model scheme is proposed for obtaining layered compounds consisting of carbon atoms in the sp and sp 2 hybridized states. This model is used to find the possibility of existing the following seven basic structural modifications of graphyne: α , β1 , β2 , β3 , γ1 , γ2 , and γ3 graphyne. Polymorphic modifica tions β3 graphyne and γ3 graphyne are described. The basic structural modifications of graphyne contain diatomic polyyne chains and consist only of carbon atoms in two different crystallographically equivalent states. Other nonbasic structural modifications of graphyne can be formed via the elongation of the carbyne chains that connect three coordinated carbon atoms and via the formation of graphyne layers with a mixed structure consisting of basic layer fragments, such as α-β graphyne, α-γ graphyne, and β-γ graphyne. The semiempirical quantum mechanical MNDO, AM1, and PM3 methods and ab initio STO6 31G basis calcu lations are used to find geometrically optimized structures of the basic graphyne layers, their structural parameters, and energies of their sublimation. The energy of sublimation is found to be maximal for γ2 gra phyne, which should be the most stable structural modification of graphyne.

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Section: Introductionmentioning

confidence: 99%

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp 2-hybridized states

Belenkov

Mavrinskii

Belenkova

et al. 2015

J. Exp. Theor. Phys.

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“…In contrast to the hydrocarbon annulenes and dehydroaryl[ n ]annulenes, dehydro[ m ]pyrido[ n ]annulenes are materials of comparatively recent existence and have consequently been little studied from a theoretical standpoint. ,,, To obtain a deeper understanding of the electronic properties of 1a – d , 2a , b , and 3 , we therefore conducted a DFT investigation on these molecules using the Spartan 08 software at the B3LYP level of theory and employing the 6-31G* basis set. , …”

Section: Resultsmentioning

confidence: 99%

“…In contrast to the hydrocarbon annulenes and dehydroaryl[n]annulenes, dehydro[m]pyrido [n]annulenes are materials of comparatively recent existence and have consequently been little studied from a theoretical standpoint. 75,76,97,98 To obtain a deeper understanding of the electronic properties of 1a−d, 2a,b, and 3, we therefore conducted a DFT investigation on these molecules using the Spartan 08 software 99 at the B3LYP level of theory and employing the 6-31G* basis set. 100,101 Selected frontier molecular orbital (FMO) surfaces (1a,b, 2a, and 3) are shown in Figure 8 along with schematics for clarity, and those of 1c,d and 2b are in Figure 13 of the Supporting Information.…”

Section: Chartmentioning

confidence: 99%

Electronic, Spectroscopic, and Ion-Sensing Properties of a Dehydro[m]pyrido[14]- and [15]annulene Isomer Library

et al. 2011

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An isomeric series of dehydro[m]pyrido[n]annulenes incorporating strained 1,4-buta-1,3-diyne units have been synthesized, where m = 2, n = 14 (1a-d); m = 2, n = 15 (2a,b); and m = 3, n = 15 (3). The number of pyridine rings and annulene ring π-electrons are denoted by m and n, respectively. The X-ray crystal structures of 1b and 1c confirmed their cyclic formulation. All macrocycles were found to be luminescent chromophores with differing isomer-dependent proton and metal ion-sensory emission responses, which appear collectively as analyte-specific color patterns. Within the series studied, 1a was singular in displaying the highest luminescence quantum yield and sharing the strongest emission energy and molar absorption changes upon protonation and Hg(II) binding. Spectroscopic and electrochemical results were supported by density functional theory calculations in showing 1a, 2a, and 3 to be low bandgap materials with lowest unoccupied molecular orbitals delocalized over the 1,4-di(pyridin-4-yl)buta-1,3-diyne bridges that provide a pathway for electronic communication between the nitrogens. Overall, the investigations suggest that 1a, 2a, and 3 would be excellent ligands for the construction of novel conjugated hybrid metallosupramolecular nanostructures, polymers, and ion-sensory systems.

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“…6 This also gave a boost to the chemistry of graphdiyne, graphyne and dehydroannulene types of materials. 7,8 The feature which is common to fullerenes, buckybowls, carbon nanotubes, and graphene is that they consist exclusively of sp 2 hybridized carbons, while graphene is supposedly a flat surface, however recent studies has shown that its propensity to distort out of plane is fairly high. 9 Obviously fullerenes, carbon nanomaterials, graphene and buckybowls are exceptional compounds.…”

Section: Introductionmentioning

confidence: 99%

Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors

Purushotham

Sastry

2013

Phys. Chem. Chem. Phys.

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Elaborate and exhaustive first principles calculations were carried out to screen the novel properties of a series of acene fused buckybowls. The acene fused compounds exhibit hole transport property due to their higher electron injection and lower hole transport barrier relative to the work function potential of Au electrodes. The higher HOMO and lower LUMO energy levels suggest lower hole and electron injection barriers of F and CN substituted and boron doped bowls which indicates ambipolar property of these bowls. The dicyano substituted pentacene fused bowls show only electron transport property with lower LUMO (-4.26 eV to -4.27 eV) and higher HOMO (-5.56 eV to -5.90 eV) energy levels. High electron affinity (>2.80 eV) and low LUMO energy (< -4.00 eV) attributes air stability to these bowls. Curvature decreased frontier orbital energies and increased ionization energy and electron affinity of bowls. This study reveals substitution of electron withdrawing groups and boron doped acene fused bowls can be a prominent materials for ambipolar and electron transport organic semiconductors.

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Metal ion binding with dehydroannulenes — Plausible two-dimensional molecular sieves

Cited by 5 publications

References 23 publications

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp 2-hybridized states

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp 2-hybridized states

Electronic, Spectroscopic, and Ion-Sensing Properties of a Dehydro[m]pyrido[14]- and [15]annulene Isomer Library

Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors

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