Electronic Structure and Photochemical Properties of a Monolayer-Protected Gold Cluster

2004 ◽  
Vol 108 (32) ◽  
pp. 11904-11908 ◽  
Author(s):  
Katsuyuki Nobusada
Keyword(s):  
Electronic Structure ◽  
Gold Cluster ◽  
Photochemical Properties

scholarly journals Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au146(p-MBA)57

Nanoscale ◽  
2017 ◽  
Vol 9 (47) ◽  
pp. 18629-18634 ◽  
Author(s):  
Xóchitl López-Lozano ◽  
G. Plascencia-Villa ◽  
G. Calero ◽  
R. L. Whetten ◽  
Hans-Christian Weissker
Keyword(s):  
Electronic Structure ◽  
Gold Cluster ◽  
Optical Response ◽  
The Novel ◽  
Shell Closure ◽  
Electronic Shell ◽  
Novel Structure ◽  
Cluster A

The novel structure-determined Au146(SCH3)57 cluster has no super-atom character, unlike the icosahedral Au144(SCH3)60, and does not derive its stability from an electronic shell closure.

scholarly journals Four Resonance Structures Elucidate Double-Bond Isomerisation of a Biological Chromophore

2020 ◽  
Author(s):  
Evgeniy Gromov ◽  
Tatiana Domratcheva
Keyword(s):  
Electronic Structure ◽  
Double Bond ◽  
Protein Interactions ◽  
Fluorescent Proteins ◽  
Closed Shell ◽  
Photoactive Yellow Protein ◽  
Resonance Structures ◽  
Highly Sensitive ◽  
Photochemical Properties ◽  
High Level

Photoinduced double-bond isomerisation of the chromophore of photoactive yellow protein (PYP) is highly sensitive to chromophore-protein interactions. On the basis of high-level ab initio calculations, using the XMCQDPT2 method, we scrutinise the effect of the chromophore-protein hydrogen bonds on the photophysical and photochemical properties of the chromophore. We identify four resonance structures – two closed-shell and two biradicaloid – that elucidate the electronic structure of the ground and first excited states involved in the isomerisation process. Changing the relative energies of the resonance structures by hydrogen-bonding interactions tunes all photochemical properties of the chromophore in an interdependent manner. Our study sheds new light on the role of the chromophore electronic structure in tuning in photosensors and fluorescent proteins.

scholarly journals Copper doping of small gold cluster cations: Influence on geometric and electronic structure

2011 ◽  
Vol 135 (22) ◽  
pp. 224305 ◽  
Author(s):  
Sandra M. Lang ◽  
Pieterjan Claes ◽  
Ngo Tuan Cuong ◽  
Minh Tho Nguyen ◽  
Peter Lievens ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gold Cluster ◽  
Copper Doping ◽  
Small Gold Cluster

scholarly journals Four Resonance Structures Elucidate Double-Bond Isomerisation of a Biological Chromophore

2020 ◽  
Author(s):  
Evgeniy Gromov ◽  
Tatiana Domratcheva
Keyword(s):  
Electronic Structure ◽  
Double Bond ◽  
Protein Interactions ◽  
Fluorescent Proteins ◽  
Closed Shell ◽  
Photoactive Yellow Protein ◽  
Resonance Structures ◽  
Highly Sensitive ◽  
Photochemical Properties ◽  
High Level

Photoinduced double-bond isomerisation of the chromophore of photoactive yellow protein (PYP) is highly sensitive to chromophore-protein interactions. On the basis of high-level ab initio calculations, using the XMCQDPT2 method, we scrutinise the effect of the chromophore-protein hydrogen bonds on the photophysical and photochemical properties of the chromophore. We identify four resonance structures – two closed-shell and two biradicaloid – that elucidate the electronic structure of the ground and first excited states involved in the isomerisation process. Changing the relative energies of the resonance structures by hydrogen-bonding interactions tunes all photochemical properties of the chromophore in an interdependent manner. Our study sheds new light on the role of the chromophore electronic structure in tuning in photosensors and fluorescent proteins.

Fifty–Fifty Zr–Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4

2017 ◽  
Vol 121 (10) ◽  
pp. 5487-5497 ◽  
Author(s):  
Valeria Polliotto ◽  
Elisa Albanese ◽  
Stefano Livraghi ◽  
Paulina Indyka ◽  
Zbigniew Sojka ◽  
...  
Keyword(s):  
Solid Solution ◽  
Electronic Structure ◽  
Type Structure ◽  
Zirconium Titanate ◽  
Photochemical Properties

scholarly journals Four resonance structures elucidate double-bond isomerisation of a biological chromophore

2020 ◽  
Vol 22 (16) ◽  
pp. 8535-8544 ◽  
Author(s):  
Evgeniy V. Gromov ◽  
Tatiana Domratcheva
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Structure ◽  
Double Bond ◽  
Excited States ◽  
Resonance Structures ◽  
Hydrogen Bonding Interactions ◽  
Photochemical Properties

Four resonance structures determining the electronic structure of the chromophore’s ground and first excited states. Changing the relative energies of the structures by hydrogen-bonding interactions tunes all chromophore’s photochemical properties.

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