Synthesis and electronic properties of A3B-thienyl porphyrins: experimental and computational investigations

2019 ◽  
Vol 43 (3) ◽  
pp. 1569-1580 ◽  
Author(s):  
Poomani Ram Kumar ◽  
Neethinathan Johnee Britto ◽  
Arunkumar Kathiravan ◽  
Antonia Neels ◽  
Madhavan Jaccob ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Fine Tuning ◽  
Phenyl Substituent ◽  
Frontier Orbitals ◽  
Facile Synthesis

A facile synthesis ofmeso-thienyl porphyrins containing a phenyl substituent allows fine tuning of the frontier orbitals to suit applications in DSSC and photomedicine.

Fine-Tuning Electronic Properties of Luminescent Pt(II) Complexes via Vertex-Differentiated Coordination of Sterically Invariant Carborane-Based Ligands

2018 ◽  
Author(s):  
Kent O. Kirlikovali ◽  
Jonathan C. Axtell ◽  
Kierstyn Anderson ◽  
Peter I. Djurovich ◽  
Arnold L. Rheingold ◽  
...  
Keyword(s):  
Coordination Chemistry ◽  
Metal Complexes ◽  
Electronic Properties ◽  
Fine Tuning ◽  
Fine Tune

We report the synthesis of two isomeric Pt(II) complexes ligated by doubly deprotonated 1,1′-bis(<i>o</i>-carborane) (<b>bc</b>). This work provides a potential route to fine-tune the electronic properties of luminescent metal complexes by virtue of vertex-differentiated coordination chemistry of carborane-based ligands.

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

Fine-Tuning Electronic Properties of Luminescent Pt(II) Complexes via Vertex-Differentiated Coordination of Sterically Invariant Carborane-Based Ligands

2018 ◽  
Vol 37 (18) ◽  
pp. 3122-3131 ◽  
Author(s):  
Kent O. Kirlikovali ◽  
Jonathan C. Axtell ◽  
Kierstyn Anderson ◽  
Peter I. Djurovich ◽  
Arnold L. Rheingold ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Fine Tuning

Facile synthesis of ZnO nano-structures: Morphology influence on electronic properties

2017 ◽  
Vol 249 ◽  
pp. 581-589 ◽  
Author(s):  
S. Morandi ◽  
A. Fioravanti ◽  
G. Cerrato ◽  
S. Lettieri ◽  
M. Sacerdoti ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Facile Synthesis ◽  
Nano Structures ◽  
Morphology Influence

scholarly journals Aromatic λ3 heterocycles XIV. Fosfinine-ether macrocyclesheterocycles XIV. Fosfinine-ether macrocycles

2005 ◽  
Vol 3 (1) ◽  
pp. 174-187
Author(s):  
Liliana Pacureanu ◽  
Mircea Mracec
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Phenyl Substituent ◽  
Coordination Properties ◽  
Guest Species ◽  
Donor Character ◽  
Good Agreement

AbstractThe geometry and electronic structure of several phosphinine-ether macrocycles were investigated at semiempirical level. The calculated geometries are in good agreement with experimental data. Compared to phosphinine, the coordinative abilities of phosphinineether macrocycles based on energy considerations suggest a little lowered π acceptor character, while π donor character is improved. The molecular environment causes a significant mixing of phosphinine and phenyl substituent π levels. The geometry and electronic properties of phosphinine-ether macrocycles can provide significant host coordination properties for guest species.

scholarly journals From graphene oxide towards aminated graphene: facile synthesis, its structure and electronic properties

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Maxim K. Rabchinskii ◽  
Sergei A. Ryzhkov ◽  
Demid A. Kirilenko ◽  
Nikolay V. Ulin ◽  
Marina V. Baidakova ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Electronic Properties ◽  
Facile Synthesis

Fine Tuning of the Electronic Properties of Linear π-Conjugated Oligomers by Covalent Bridging

2006 ◽  
Vol 12 (4) ◽  
pp. 1244-1255 ◽  
Author(s):  
Philippe Blanchard ◽  
Patrick Verlhac ◽  
Laurent Michaux ◽  
Pierre Frère ◽  
Jean Roncali
Keyword(s):  
Electronic Properties ◽  
Fine Tuning ◽  
Conjugated Oligomers ◽  
Covalent Bridging
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