Theoretical prediction of donor-acceptor type novel complexes with strong noble gas-boron covalent bond.

The experimental identification of NgBeO molecules, followed by the recent theoretical exploration of super-strong NgBO (Ng = He-Rn) ions motivated us to investigate the stability of iso-electronic NgBNH (Ng = He-Rn) ions using various -based quantum chemical methods. The hydrogen-like chemical behavior of gold in small clusters and molecules also inspired us to study the nature of the bonding interactions in NgBNAu ions compared to that in NgBNH ions. The calculated Ng-B bond lengths in the predicted ions have been found to be much lower than the corresponding covalent limits, indicating a covalent Ng-B interaction in both the NgBNH and NgBNAu ions.

Unusual Spin States in Noble Gas Inserted Noble Metal Halocarbenes, FNgCM (Ng = Kr, Xe, Rn; M = Cu, Ag, Au).

Recent experimental detection of noble gas (Ng) inserted fluorocarbenes, ., FKrCF and FXeCF, which were theoretically predicted by our group earlier and very recent experimental evidences on gold-halogen analogy motivated us to explore the possibility of the existence of noble gas inserted noble metal fluorocarbene, FNgCM (Ng = Kr, Xe, and Rn; M = Cu, Ag, and Au) molecules. quantum chemical calculations have been performed to investigate structure, stability, vibrational frequency, charge distribution and bonding analysis of FNgCM molecules by employing DFT, MP2, and CCSD(T) methods.

Prediction of donor-acceptor-type novel noble gas complexes in the triplet electronic state.

Closed-shell noble gas (Ng) compounds in the singlet electronic state have been extensively studied in the past two decades after the revolutionary discovery of HArF molecule. Motivated by the experimental identification of very strong donor-acceptor-type singlet-state Ng complex ArOH, in the present article, for the first time, we report new donor-acceptor-type noble gas complexes in the triplet electronic state (NgBeN (Ng = He-Rn)), where most of the Ng-Be bond lengths are smaller than the corresponding covalent limits. The newly proposed complexes are predicted to be stable by various computational tools, including coupled-cluster and multireference-based methods, with strong Ng-Be bonding (40.

Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO) and Sulfidoboron (BS).

Inspired by the overwhelming exploration of noble gas-boron (Ng-B) bond containing chemical compounds, the stability of the Ng bound BY and AlY (Y = O and S) has been investigated by using various based quantum chemical methods. Ng atoms are found to form exceptionally strong bonds with BO species in the predicted NgBO (Ng = He-Rn) complexes with remarkably high Ng-B dissociation energies ranging from 138.0 to 462.

Existence of noble gas-inserted phosphorus fluorides: FNgPF and FNgPF with Ng-P covalent bond (Ng = Ar, Kr, Xe and Rn).

The scarce literature on noble gas (Ng)-phosphorous chemical bonding and our recent theoretical prediction of the FNgP molecule motivate us to explore a unique novel class of neutral noble gas-inserted phosphorus trifluoride and pentafluoride molecules, , FNgPF and FNgPF (Ng = Ar, Kr, Xe, and Rn). The predicted molecules have been designed by inserting an Ng atom between the F and P atoms in the PF and PF molecules. The minima and saddle point geometries of all the FNgPF ( = 2 and 4) molecules have been optimized using density functional theory (DFT) and second-order Møller-Plesset perturbation theory (MP2).

Stability-Order Reversal in FSiY and FYSi (Y = N and P) Molecules after the Insertion of a Noble Gas Atom.

Recent theoretical prediction and experimental identification of fluorinated noble gas cyanides and isocyanides motivate us to explore a unique novel series of neutral noble gas-inserted heavier cyanofluoride isomers, FNgYSi and FNgSiY (Ng = Kr, Xe, and Rn; Y = N and P), theoretically using quantum chemical calculations. The concerned minima and saddle point geometries have been optimized using DFT, MP2, and CCSD(T) methods. The precursor molecule FSiY is more stable than its isomer FYSi, and the stability order is found to be reversed after the insertion of a noble gas (Ng) atom into them which is in contrast to the previously reported FCN/FNC systems where the stability order in the precursors remains intact after the insertion of a Ng atom into them.