Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations ...

被引：3

作者：

Tikhonov, Denis S. ^{[1
,2
,3
]}

Scutelnic, Valeriu ^{[4
,5
]}

Sharapa, Dmitry, I ^{[6
]}

Krotova, Alina A. ^{[3
]}

Dmitrieva, Alena, V ^{[3
]}

Obenchain, Daniel A. ^{[1
,7
]}

Schnell, Melanie ^{[1
,2
]}

机构：

[1] Deutsch Elektronen Synchrotron DESY, Notkestr 85, D-22607 Hamburg, Germany

[2] Christian Albrechts Univ Kiel, Inst Phys Chem, Max Eyth Str 1, D-24118 Kiel, Germany

[3] Free Moscow Univ, Moscow, Russia

[4] Ecole Polytech Federate Lausanne EPFL, Inst Sci & Ingn Chim, CH-1015 Lausanne, Switzerland

[5] Marvel Fus GmbH, Blumenstr 28, D-80331 Munich, Germany

[6] Karlsruhe Inst Technol KIT, Inst Catalysis Res & Technol, Herrmann Von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany

[7] Georg August Univ Gottingen, Inst Phys Chem, Tammannstr 6, D-37077 Gottingen, Germany

来源：

STRUCTURAL CHEMISTRY | 2023年 / 34卷 / 01期

关键词：

Protonated imidazole clusters; Inert gas atoms; IR spectroscopy; Tag spectroscopy; SAPT; BIOMOLECULAR BUILDING-BLOCKS; DENSITY-FUNCTIONAL THEORY; ORBITAL COUPLED-CLUSTER; BASIS-SETS; VIBRATIONAL-SPECTRA; PERTURBATION-THEORY; IMIDAZOLE; ENERGIES; EFFICIENT; DYNAMICS;

D O I：

10.1007/s11224-022-02053-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. Lett. 501:172-178, 2011) using the same technique but with argon as a tag. Comparison of the two experiments, assisted by theoretical calculations, allowed us to evaluate the preferable attachment positions of argon to the (Imidazole) nH+ frame. Argon attaches to nitrogen-bonded hydrogen in the case of the (Imidazole)H+ ion, while in (Imidazole)(2)H+ and (Imidazole)(3)H+ the preferred docking sites for the argon are in the center of the complex. This conclusion is supported by analyzing the spectral features attributed to the N-H stretching vibrations. Symmetry adapted perturbation theory (SAPT) analysis of the non-covalent forces between argon and the (Imidazole)(n)H+ (n=1,2,3) frame revealed that this switch of docking preference with increasing complex size is caused by an interplay between induction and dispersion interactions.

引用

页码：203 / 213

页数：11

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