Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Chivers, Tristram; Laitinen, Risto S.

doi:10.1039/d0dt00807a

Cited by 11 publications

(10 citation statements)

References 79 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The chalcogen-nitrogen bond (X-N, X = S, Se, Te) is an important motif in chemistry and is present in many different structures, ranging from inorganic and organic materials, catalysts, protein mimics, and drugs [1][2][3][4]. In the lab, the formation of a X-N bond is typically obtained from benzanilide, using ortholithiation, chalcogen insertion, and oxidative cyclization [5][6][7][8], and by intramolecular cyclocondensation of chalcogenic acids [9][10][11].…”

Section: Introductionmentioning

confidence: 99%

“…Another important field dealing with structures characterized by the X-N bond motif is represented by binary chalcogen-nitrogen and ternary S, N, P molecules with intriguing future applications for fingerprint detection, optoelectronic devices, and as hydrogen-storage materials [4]. Finally, taking into account the importance of the supramolecular chemistry, 1,2,5-chalcogenadiazoles are promising building blocks for the development of conductors, optical devices, and self-assembled materials [43][44][45].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif

et al. 2021

View full text Add to dashboard Cite

Chalcogen-nitrogen chemistry deals with systems in which sulfur, selenium, or tellurium is linked to a nitrogen nucleus. This chemical motif is a key component of different functional structures, ranging from inorganic materials and polymers, to rationally designed catalysts, to bioinspired molecules and enzymes. The formation of a selenium–nitrogen bond, typically occurring upon condensation of an amine and the unstable selenenic acid, often leading to intramolecular cyclizations, and its disruption, mainly promoted by thiols, are rather common events in organic Se-catalyzed processes. In this work, focusing on examples taken from selenium organic chemistry and biochemistry, the selenium–nitrogen bond is described, and its strength and reactivity are quantified using accurate computational methods applied to model molecular systems. The intermediate strength of the Se–N bond, which can be tuned to necessity, gives rise to significant trends when comparing it to the stronger S– and weaker Te–N bonds, reaffirming also in this context the peculiar and valuable role of selenium in chemistry and life.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif

et al. 2021

View full text Add to dashboard Cite

show abstract

“…[23] Among others, the V-VI group has formed a wide variety of stable structures with different properties, which has stimulated scientists' interest. [30][31][32][33][34][35][36][37][38][39] Using the CALYPSO code, [40] various stable Se-N binary compounds were identified at high pressures. For example, Wang et al performed a comprehensive crystal structure search with various stoichiometries over a wide range of pressure (up to 150 GPa) in the Se-N systems and identified four new highpressure stable phases from first-principles calculations: semiconducting Cmc2 1 -SeN 2 , metallic P2 1 /m-SeN 3 , metallic P1-SeN 4 , and semiconducting P1-S5.…”

Section: Introductionmentioning

confidence: 99%

2D V–VI Binary Nanosheets with Square Lattice: A Theoretical Investigation

Qiao

Dong

et al. 2021

Physica Status Solidi (b)

View full text Add to dashboard Cite

It is of paramount importance to explore novel 2D materials with unique structural and physical properties that are promising for application in a specific field. Herein, eleven monolayers with novel square lattice are studied, including S‐SeN2, S‐TeN2, S‐SP2, S‐SeP2, S‐TeP2, S‐SAs2, S‐SeAs2, S‐TeAs2, S‐SSb2, S‐SeSb2, and S‐TeSb2, via first‐principles calculations. Through stability screening, only the S‐SeN2 monolayer, where each Se atom is tetracoordinated with four N atoms, and each N atom bridges two atoms, thus forming a tri‐sublayer structure with square lattice, is verified as a stable 2D crystal because it has high cohesive energy, all positive modes in the phonon spectrum, and structural integrity through the molecular dynamics simulation up to 500 K. It is an indirect‐bandgap semiconductor with high hole mobility, and the direct‐bandgap feature can be easily obtained under external uniaxial compressions or biaxial tensions, which can be applied in electronics, photoelectronics, etc.

show abstract

“…On the contrary, inorganic aromatic N‐donor based ligand systems, whose electronic properties can be easily and extensively tuned by substitution of one of the elements, are still underdeveloped . In this connection, an underexplored class of N‐donor based ligands is cyclic sulfur‐nitrogen compounds.…”

Section: Introductionmentioning

confidence: 99%

S₂N₂– A 6π‐Electron Ligand with Tunable σ‐ and π‐ Donor‐Acceptor Property

Sadik

2020

ChemistrySelect

View full text Add to dashboard Cite

The usage of inorganic cyclic N-donor based ligands, whose electronic properties can be easily and extensively tuned, are still underdeveloped. One such system is sulfur-nitrogen compounds known to form η 1 and η 2-complexes with monoand bi-metallic transition metal fragments. We have undertaken an extensive theoretical investigation of the bonding nature between S 2 N 2 and 14 valence electron (VE) metal fragments in the mono and bi-metallic S 2 N 2 [Mo(NO)Cl 4 ] À and S 2 N 2 [Mo 2 (NO) 2 (Cl) 8 ] 2À. Our results indicate that S 2 N 2 is a σ-donor and π-acceptor ligand. The EDA-NOCV analysis demonstrates that the interaction between S 2 N 2 and metal fragments has a higher electrostatic character than a covalent character. On the contrary, the σ-lone pair on N-atom in S 2 N 2 is donated to the electron-deficient 12 valence electron [Mo(NO)Cl 4 ] + fragment in S 2 N 2 [Mo(NO)Cl 4 ] + and S 2 N 2 [Mo 2 (NO) 2 (Cl) 8 ] 2 + , while the electrons from the S 2 N 2 π-MO are donated to the vacant d-orbitals of the metal fragment. Besides, all these complexes show donation of lone pair on Cl attached to transition metal fragment to the SÀ N σ*-MO, which can be considered as a σhole that is involved in the chalcogen bond formation. Hence, our theoretical calculations suggest that the S 2 N 2 is a versatile ligand which can be tuned as σ-donor, σ-acceptor, π-donor and π-acceptor.

show abstract

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Abstract: This perspective evaluates the results of recent investigations of binary chalcogen–nitrogen molecules, especially nitrogen-rich systems, with a focus of new structures, bonding insights and applications.

Cited by 11 publications

References 79 publications

Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif

Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif

2D V–VI Binary Nanosheets with Square Lattice: A Theoretical Investigation

S₂N₂– A 6π‐Electron Ligand with Tunable σ‐ and π‐ Donor‐Acceptor Property

Contact Info

Product

Resources

About

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Abstract: This perspective evaluates the results of recent investigations of binary chalcogen–nitrogen molecules, especially nitrogen-rich systems, with a focus of new structures, bonding insights and applications.

Cited by 11 publications

References 79 publications

Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif

Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif

2D V–VI Binary Nanosheets with Square Lattice: A Theoretical Investigation

S2N2– A 6π‐Electron Ligand with Tunable σ‐ and π‐ Donor‐Acceptor Property

Contact Info

Product

Resources

About

S₂N₂– A 6π‐Electron Ligand with Tunable σ‐ and π‐ Donor‐Acceptor Property