TY - JOUR

T1 - Van der Waals interactions of the disulfide bond revealed

T2 - A microwave spectroscopic study of the diethyl disulfide-argon complex

AU - Lu, Tao

AU - Obenchain, Daniel A.

AU - Zhang, Jiaqi

AU - Grabow, Jens Uwe

AU - Feng, Gang

N1 - Funding Information: Support from Chongqing University, the Deutsche Forschungs-gemeinschaft (DFG), and the Land Niedersachsen is gratefully acknowledged. T.L. acknowledges the China Scholarships Council (CSC) for support. D.A.O. acknowledges the Alexander von Humboldt Stiftung for funding.

PY - 2021/3/28

Y1 - 2021/3/28

N2 - The van der Waals complex formed between diethyl disulfide (DEDS) and an argon atom was investigated by pulsed-jet Fourier transform microwave spectroscopy in conjunction with quantum chemical computations. One set of transition lines belonging to the configuration of the global potential energy minimum was measured and assigned. The rotational constants A, B, and C were accurately determined to be 1262.5758(1) MHz, 845.402 12(9) MHz, and 574.006 38(8) MHz, respectively. The distance between the argon atom and the center of mass of the DEDS subunit is 4.075(16) Å. Quantum theory of atoms in molecules and non-covalent interaction analyses reveal that the interactions take place between the argon atom and four sites of the DEDS subunit. Furthermore, the usage of the energy decomposition analysis approach provides further understanding of the characteristics of the van der Waals interactions. Additionally, ab initio calculations and symmetry-adapted perturbation theory analysis of the binary complexes of DEDS with He, Ne, Kr, and Xe atoms were carried out to get further insight into the characteristics of the van der Waal interactions of the disulfide bond.

AB - The van der Waals complex formed between diethyl disulfide (DEDS) and an argon atom was investigated by pulsed-jet Fourier transform microwave spectroscopy in conjunction with quantum chemical computations. One set of transition lines belonging to the configuration of the global potential energy minimum was measured and assigned. The rotational constants A, B, and C were accurately determined to be 1262.5758(1) MHz, 845.402 12(9) MHz, and 574.006 38(8) MHz, respectively. The distance between the argon atom and the center of mass of the DEDS subunit is 4.075(16) Å. Quantum theory of atoms in molecules and non-covalent interaction analyses reveal that the interactions take place between the argon atom and four sites of the DEDS subunit. Furthermore, the usage of the energy decomposition analysis approach provides further understanding of the characteristics of the van der Waals interactions. Additionally, ab initio calculations and symmetry-adapted perturbation theory analysis of the binary complexes of DEDS with He, Ne, Kr, and Xe atoms were carried out to get further insight into the characteristics of the van der Waal interactions of the disulfide bond.

UR - http://www.scopus.com/inward/record.url?scp=85103234129&partnerID=8YFLogxK

U2 - 10.1063/5.0043615

DO - 10.1063/5.0043615

M3 - Article

C2 - 33810705

AN - SCOPUS:85103234129

VL - 154

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

M1 - 124306

ER -