Santiago de Compostela, Spain

Estévez, Xerardo

doi:10.4324/9780203857663-12

Cited by 8 publications

(5 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The 77 Se{ 1 H} NMR resonance for compound 2 is reported in δ units (ppm) relative to Me2Se. The NMR and the mass spectra were processed using the MestReNova software, 31 and the Thermo Xcalibur software, 32 respectively. Scheme 2 -Numbering scheme for NMR assignments in compounds 1 and 2.…”

Section: Methodsmentioning

confidence: 99%

New organobismuth(III) compounds based on a tetrahydro-dibenzo[c,f][1,5] azabismocine heterocyclic framework

CORJUC,

SILVESTRU,

SILVESTRU

2023

Rev.Roum.Chim.

View full text Add to dashboard Cite

Organobismuth chalcogenides of type [CH3OCH2CH2N(CH2C6H4)2Bi]2E [E = S (1), Se (2)], containing two butterfly-like tetrahydro-dibenzo[c,f][1,5]azabismocine heterocyclic frameworks, were prepared and their solution behavior was investigated by multinuclear NMR spectroscopy (1H, 13C and 77Se, as appropriate) and mass spectrometry. Crystals of [CH3OCH2CH2N(CH2C6H4)2BiO]2SeO (3) were serendipitously formed during the synthesis of compound 2. The molecular structure of 3 was determined by single-crystal X-ray diffraction and revealed, besides a strong transannular N→Bi interaction, an additional O‧‧‧Bi interaction involving the oxygen of the NCH2CH2OCH3 pendant arm from the organic fragment attached to the metal atom, thus resulting in a 12Bi5 hypercoordinate species.

show abstract

Section: Methodsmentioning

confidence: 99%

New organobismuth(III) compounds based on a tetrahydro-dibenzo[c,f][1,5] azabismocine heterocyclic framework

CORJUC,

SILVESTRU,

SILVESTRU

2023

Rev.Roum.Chim.

View full text Add to dashboard Cite

show abstract

“…The first part of the process in applying the new method is to extract the relevant information from the NMR spectra. At the current state of development, we choose to use Mnova software 6 to do the data processing and use the output from that as input to the program. The reasons for this were partly availability (the software is widely available to researchers at Durham) and partly because it provides a 'vendor neutral' platform for data processing so we could handle and evaluate raw NMR data from a range of sources without having to develop separate data input protocols.…”

Section: Nmr Data Entrymentioning

confidence: 99%

SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments

Hughes,

Kenwright

2024

Magnetic Reson in Chemistry

View full text Add to dashboard Cite

Despite progress in computer automated solutions, constitutional isomer verification by NMR using one‐ and two‐dimensional data sets is still, in the main, a manual, user‐intensive activity that is challenging for a number of reasons. These include the problem of simultaneously keeping track of the information from a number of separate NMR experiments and the difficulty of another researcher subsequently verifying the assignments made without having to independently repeat the whole analysis. This paper describes a graphical interactive approach that overcomes some of these problems. By using concepts used to visualise graph networks, we have been able to represent the NMR data in a manner that highlights directly the link between the different NMR experiments and the molecule of interest. Furthermore, by making the graph networks interactive, a user can easily validate and correct the assignment and understand the decisions made in arriving at the solution. We have developed a usable proof‐of‐concept computer program, ‘simpleNMR’, written in Python to illustrate the ideas and approach.

show abstract

“…The authors have cited additional references within the Supporting Information (ref. [51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68][69][70]).…”

Section: Acknowledgementsmentioning

confidence: 99%

Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity

Buchner,

Kreuzer,

Thomas‐Hargreaves

et al. 2024

Chemistry A European J

View full text Add to dashboard Cite

The reaction of organoberyllium compounds with hexaphenylcarbodiphosphorane yields mono‐ortho‐beryllated complexes, which feature a double dative Be=C bond. The bonding situation in these compounds together with a simple carbodiphosphorane and an N‐heterocyclic carbene adduct was analysed with energy decomposition analysis in combination with natural orbital for chemical valence as well as with quantum theory of atoms‐in‐molecules. Furthermore, the driving forces accountable for mono‐ortho‐beryllation were elucidated along with the reactivity of the Be=C bond.

show abstract

Santiago de Compostela, Spain

Cited by 8 publications

References 0 publications

New organobismuth(III) compounds based on a tetrahydro-dibenzo[c,f][1,5] azabismocine heterocyclic framework

New organobismuth(III) compounds based on a tetrahydro-dibenzo[c,f][1,5] azabismocine heterocyclic framework

SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments

Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity

Contact Info

Product

Resources

About