Noble Gas Binding Ability of Metal‐Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

Jana, Gourhari; Saha, Ranajit; Pan, Sudip; Kumar, Anand; Merino, Gabriel; Chattaraj, Pratim Kumar

doi:10.1002/slct.201601245

Cited by 19 publications

(15 citation statements)

References 138 publications

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“…In the orbital term, the major contributing factor that stabilizes the Ng-M bonds is the electron donation from one of the filled p -orbitals of Ng-atoms to the LUMO of M 3 + clusters. In subsequent studies, rather strong ‘noble-noble’ interaction was understood through the analysis of NgMNO 3 , NgCu(NO 3 ) 2 , NgMSO 4 , Ng 2 M 2 SO 4 , NgCuCO 3 , Ng 2 M 2 CO 3 , NgMCN, NgMO, and monocationic Ng bound M-bipyridine [Ng-M(bipy] + complexes (Ng = Ar-Rn; M = Cu, Ag, Au) [106,107,108,109,110]. A partial covalent character of the Ng-M bonds (Ng = Ar-Rn) was understood via the electron density and EDA-NOCV analyses.…”

Section: Discussionmentioning

confidence: 99%

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

et al. 2019

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Noble gases (Ngs) are the least reactive elements in the periodic table towards chemical bond formation when compared with other elements because of their completely filled valence electronic configuration. Very often, extreme conditions like low temperatures, high pressures and very reactive reagents are required for them to form meaningful chemical bonds with other elements. In this personal account, we summarize our works to date on Ng complexes where we attempted to theoretically predict viable Ng complexes having strong bonding to synthesize them under close to ambient conditions. Our works cover three different types of Ng complexes, viz., non-insertion of NgXY type, insertion of XNgY type and Ng encapsulated cage complexes where X and Y can represent any atom or group of atoms. While the first category of Ng complexes can be thermochemically stable at a certain temperature depending on the strength of the Ng-X bond, the latter two categories are kinetically stable, and therefore, their viability and the corresponding conditions depend on the size of the activation barrier associated with the release of Ng atom(s). Our major focus was devoted to understand the bonding situation in these complexes by employing the available state-of-the-art theoretic tools like natural bond orbital, electron density, and energy decomposition analyses in combination with the natural orbital for chemical valence theory. Intriguingly, these three types of complexes represent three different types of bonding scenarios. In NgXY, the strength of the donor-acceptor Ng→XY interaction depends on the polarizing power of binding the X center to draw the rather rigid electron density of Ng towards itself, and sometimes involvement of such orbitals becomes large enough, particularly for heavier Ng elements, to consider them as covalent bonds. On the other hand, in most of the XNgY cases, Ng forms an electron-shared covalent bond with X while interacting electrostatically with Y representing itself as [XNg]+Y−. Nevertheless, in some of the rare cases like NCNgNSi, both the C-Ng and Ng-N bonds can be represented as electron-shared covalent bonds. On the other hand, a cage host is an excellent moiety to examine the limits that can be pushed to attain bonding between two Ng atoms (even for He) at high pressure. The confinement effect by a small cage-like B12N12 can even induce some covalent interaction within two He atoms in the He2@B12N12 complex.

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Section: Discussionmentioning

confidence: 99%

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

et al. 2019

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“…[M(BiPy)] + (M=Cu, Ag, Au) is known to make complex with different ligands. Jana et al . studied whether Ng can also act as a weak ligand towards [M(BiPy)] + .…”

Section: Aftermath Of the Achievements In 2000mentioning

confidence: 99%

Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

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This Review presents the current status of the noble gas (Ng)‐noble metal chemistry, which began in 1977 with the detection of AuNe+ through mass spectroscopy and then grew from 2000 onwards; currently, the field is in a somewhat matured state. On one side, modern quantum chemistry is very effective in providing important insights into the structure, stability, and barrier for the decomposition of Ng compounds and, as a result, a plethora of viable Ng compounds have been predicted. On the other hand. experimental achievement also goes beyond microscopic detection and characterization through spectroscopic techniques and crystal structures at ambient temperature; for example, (AuXe4)2+(Sb2F11−)2 have also been obtained. The bonding between two noble elements of the periodic table can even reach the covalent limit. The relativistic effect makes gold a very special candidate to form a strong bond with Ng in comparison to copper and silver. Insertion compounds, which are metastable in nature, depending on their kinetic stability, display an even more fascinating bonding situation. The degree of covalency in Ng–M (M=noble metal) bonds of insertion compounds is far larger than that in non‐insertion compounds. In fact, in MNgCN (M=Cu, Ag, Au) molecules, the M−Ng and Ng−C bonds might be represented as classical 2c–2e σ bonds. Therefore, noble metals, particularly gold, provide the opportunity for experimental chemists to obtain sufficiently stable complexes with Ng at room temperature in order to characterize them by using experimental techniques and, with the intriguing bonding situation, to explore them with various computational tools from a theoretical perspective. This field is relatively young and, in the coming years, a lot of advancement is expected experimentally as well as theoretically.

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“…This indicates that the Si/N and Ge/N tetrel bond has a partially covalent character. [68][69][70][71][72][73][74][75][76][77] The stronger Si/N interaction has the more negative energy density than the Ge/N analogue.…”

Section: Aim Analysesmentioning

confidence: 99%

Systematic study of the substitution effect on the tetrel bond between 1,4-diazabicyclo[2.2.2]octane and TH₃X

Hou

Jin

2019

RSC Adv.

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Noble Gas Binding Ability of Metal‐Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

Cited by 19 publications

References 138 publications

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

Systematic study of the substitution effect on the tetrel bond between 1,4-diazabicyclo[2.2.2]octane and TH₃X

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Noble Gas Binding Ability of Metal‐Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

Cited by 19 publications

References 138 publications

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

Systematic study of the substitution effect on the tetrel bond between 1,4-diazabicyclo[2.2.2]octane and TH3X

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Systematic study of the substitution effect on the tetrel bond between 1,4-diazabicyclo[2.2.2]octane and TH₃X