FORTRESS: F block cOvalency and Reactivity defined by sTructural compRESSibility
Lead Research Organisation:
University of Manchester
Department Name: Chemistry
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
People |
ORCID iD |
| Nik Kaltsoyannis (Principal Investigator) |
Publications
Berryman VEJ
(2020)
Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np).
in Physical chemistry chemical physics : PCCP
Berryman VEJ
(2019)
Computational analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U).
in Dalton transactions (Cambridge, England : 2003)
Du J
(2021)
Exceptional uranium(VI)-nitride triple bond covalency from 15N nuclear magnetic resonance spectroscopy and quantum chemical analysis.
in Nature communications
Lu E
(2019)
Emergence of the structure-directing role of f-orbital overlap-driven covalency.
in Nature communications
Price AN
(2022)
Contrasting behaviour under pressure reveals the reasons for pyramidalization in tris(amido)uranium(III) and tris(arylthiolate) uranium(III) molecules.
in Nature communications
Réant BLL
(2021)
29Si NMR Spectroscopy as a Probe of s- and f-Block Metal(II)-Silanide Bond Covalency.
in Journal of the American Chemical Society
Réant BLL
(2020)
Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds.
in Chemical communications (Cambridge, England)
Shephard JJ
(2022)
Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides.
in Nature communications
| Description | Covalency - a form of chemical bonding - is complex yet central to our understanding of chemistry, particularly in the actinide series. In this project, we have developed and applied state-of-the-art computational methods to gain exquisite understanding of the covalency in the actinide-element bond using three methods: Natural Bond Orbitals (NBO), the Quantum Theory of Atoms in Molecules (QTAIM) and Interacting Quantum Atoms. The latter was used for the first time for actinides other than uranium, in order to assess its applicability in a whole family of elements. It is found to have excellent correlation with NBO and QTAIM covalency metrics, making it a promising addition to the computational toolkit for analysing metal-element bonding. The particular family of molecules we studied to assess covalency were isostructural d and f transition element compounds M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np). Our range of computational metrics agree that the actinide-oxygen bonds are the most covalent of the elements studied, with those of the heavier group 4 elements the least. Within the early actinide series, Th stands apart from the other three elements considered, being consistently the least covalent. The principal aim of the computational part of this joint experiment-theory collaboration was to develop and apply tools to assess the covalency in actinide-element bonding as a function of pressure. This objective has been met, and several research papers have been published which set out and apply the computational approach we have developed. Achievement of the broader aims of the experiment-theory collaboration remains in progress - although the award has finished, the researchers are very active in analysing and writing up our data for publication. When those papers are published, the aims of the collaboration will also have been met. |
| Exploitation Route | The computational tools we have developed will most certainly be adopted by the wider community of scientists studying the chemical bonding in the actinide series of elements. |
| Sectors | Energy |
| Title | CCDC 2143670: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynnl&sid=DataCite |
| Title | CCDC 2143671: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynpm&sid=DataCite |
| Title | CCDC 2143672: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynqn&sid=DataCite |
| Title | CCDC 2143673: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynrp&sid=DataCite |
| Title | CCDC 2143674: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynsq&sid=DataCite |
| Title | CCDC 2143675: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yntr&sid=DataCite |
| Title | CCDC 2143676: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynvs&sid=DataCite |
| Title | CCDC 2143677: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynwt&sid=DataCite |
| Title | CCDC 2143678: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynxv&sid=DataCite |
| Title | CCDC 2143679: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynyw&sid=DataCite |
| Title | CCDC 2143680: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29ynzx&sid=DataCite |
| Title | CCDC 2143681: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yp0z&sid=DataCite |
| Title | CCDC 2143682: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yp10&sid=DataCite |
| Title | CCDC 2143683: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yp21&sid=DataCite |
| Title | CCDC 2143684: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yp32&sid=DataCite |
| Title | CCDC 2143685: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yp43&sid=DataCite |
| Title | CCDC 2143686: Experimental Crystal Structure Determination |
| Description | Related Article: Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis, Polly L. Arnold|2022|Nat.Commun.|13|3931|doi:10.1038/s41467-022-31550-7 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc29yp54&sid=DataCite |
| Description | Conference talk - "The Effects of Pressure on An-O Bonding: A QTAIM and NBO Study" |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Conference talk by Dr Victoria Berryman at the International Conference on DFT and its Applications, Alicante, Spain, July 2019 |
| Year(s) Of Engagement Activity | 2019 |
| Description | Conference talk - "The Effects of Pressure on An-O Bonding: A QTAIM and NBO Study" |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Research presentation by Dr Victoria Berryman at the International Conference on the f-Elements (ICFE), Lausanne, Switzerland, September 2018 |
| Year(s) Of Engagement Activity | 2018 |
| Description | Schools' lecture (Birmingham) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Schools |
| Results and Impact | Lecture to A level students on the periodic table, with focus on fundamental f element chemistry, and the problem of the long term fate of the UK's PuO2 stockpile. |
| Year(s) Of Engagement Activity | 2017 |
| URL | http://www.wmctc.co.uk/Programme%2017-18.html#21nov |