Experimental and Theoretical Studies of the Infrared Spectra and Bonding Properties of NgBeCO₃and a Comparison with NgBeO (Ng = He, Ne, Ar, Kr, Xe)

Abstract

The novel neon complex NeBeCO3 has been prepared in a low-temperature neon matrix via codeposition of laser-evaporated beryllium atoms with O2 + CO/Ne. Doping by the heavier noble gas atoms argon, krypton and xenon yielded the associated adducts NgBeCO3 (Ng = Ar, Kr, Xe). The noble gas complexes have been identified via infrared spectroscopy. Quantum chemical calculations of NgBeCO3 and NgBeO (Ng = He, Ne, Ar, Kr, Xe) using ab initio methods and density functional theory show that the Ng-BeCO3 bonds are slightly longer and weaker than the Ng-BeO bonds. The energy decomposition analysis of the Ng-Be bonds suggests that the attractive interactions come mainly from the Ng → BeCO3 and Ng → BeO σ donation.

An Argon–Oxygen Covalent Bond in the ArOH+ Molecular Ion

“…Neutral Lewis acids such as BeO [9] and BeCO 3 [10] form argon complexes with significant binding energies under matrix isolation conditions.Although aCCSD(T)/CBS study reported ab inding energy of 10.9 kcal mol À1 for ArBeO, [10] the electron density topology suggested an induced-dipole rather than ac ovalent interaction. [11] Coinage-metal halide complexes of the type ArMX (with M = Cu, Ag, Au and X = F, Cl, Br) were characterized with microwave [12] and matrix isolation infrared spectroscopies.…”

High-Pressure Reactivity of Kr and F2—Stabilization of Krypton in the +4 Oxidation State

“…Higher fluorides of krypton (KrF 4 , KrF 6 ) are not known (initial reports of the synthesis of KrF 4 [10,11] have never been confirmed), again in contrast to xenon which does form both XeF 4 and XeF 6 . Despite the mediocre reactivity of krypton a substantial number of compounds and complexes containing this element were speculated to exist in the gas phase [17][18][19][20][21][22][23].…”

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

“…The nature of beryllium bonds has been the subject of a number of recent theoretical and experimental investigations [1][2][3][4][5][6][7][8][9][10][11][12][13]. Indeed, a beryllium bond is a non-covalent interaction in which a beryllium atom acts as a strong Lewis acid and interacts with a base.…”

“…In a different work, Franking and co-workers studied the interactions between noble gases (Ng) and beryllium compounds. They prepared Ng À BeCO 3 complexes and identified them via IR spectroscopy [8]. Their EDA of the Ng À Be bonds indicates that the attractive interaction energy comes mainly from orbital interaction (charge transfer and polarization effects).…”