Competition between dihydrogen bond and beryllium bond in complexes between HBeH and HArF: a huge blue shift of distant H-Ar stretch

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Qingzhong LiWenzuo Li

Abstract

A novel interaction mechanism between HArF and BeH(2) has been validated and characterized with quantum chemical calculations at the MP2/aug-cc-pVQZ level. They can interact through beryllium bonding formed between the positively charged Be atom in BeH(2) and the negatively charged F atom in HArF, besides through dihydrogen bonding. The former (61.3 kcal/mol) is much stronger than the latter (5.9 kcal/mol). The red shift is found for the associated H-Ar stretch in the dihydrogen bonding, whereas the big blue shift is observed for the distant H-Ar stretch in the beryllium bonding. The blue shift of the distant H-Ar stretch is affected greatly by computational methods. It is calculated to be 712 cm(-1) at the CCSD(T)/6-311++G(3df,2p) level, which appears to be the largest blue shift validated for any weakly bound complex yet. The substitution effect on the beryllium bond is similar to that on hydrogen bonds. The Kr atom makes the beryllium bond weaken and the distant blue shift decrease. The nature and properties of beryllium bond have been analyzed with natural bond orbital (NBO), atoms in molecules (AIM), and energy decomposition.

References

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Citations

Oct 23, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Jia ZhangRay Frost
Oct 13, 2012·Chemistry : a European Journal·Ana Martín-SómerJean-Claude Guillemin
Dec 9, 2014·Physical Chemistry Chemical Physics : PCCP·Ibon AlkortaJanet E Del Bene
Mar 23, 2017·Journal of Molecular Graphics & Modelling·Mehdi D Esrafili, Soheila Asadollahi
Jan 24, 2014·Physical Chemistry Chemical Physics : PCCP·Ibon AlkortaOtilia Mó
Jul 16, 2014·Physical Chemistry Chemical Physics : PCCP·Estefanía Fernández VillanuevaManuel Yáñez
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Payam KalhorZhiwu Yu
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Al Mokhtar LamsabhiManuel Yáñez

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