Accurate Experimental Structure of 1-Chloronaphthalene

被引：1

作者：

Pinacho, Pablo ^{[1
,2
]}

Gomez, Pablo ^{[1
]}

Lopez, Juan Carlos ^{[1
]}

Blanco, Susana ^{[1
]}

机构：

[1] Univ Valladolid, Dept Phys Chem & Inorgan Chem, IU CINQUIMA, Paseo Belen 7, Valladolid 747011, Spain

[2] Univ Basque Country UPV EHU, Dept Phys Chem, B Sarriena S-N, Leioa 48940, Spain

来源：

CHEMPHYSCHEM | 2024年 / 25卷 / 11期

关键词：

Microwave spectroscopy; Structure elucidation; Polychlorinated naphthalenes (PCNs); Jet cooled molecules; Pollutant; POLYCYCLIC AROMATIC-HYDROCARBONS; ROTATIONAL SPECTRUM; MOLECULAR-STRUCTURE; MICROWAVE-SPECTRA; NAPHTHALENE; CHLOROBENZENE; CRYSTAL;

D O I：

10.1002/cphc.202400072

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of isolated 1-chloronaphthalene has been investigated in a supersonic expansion by high-resolution chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy in the 2-8 GHz frequency range. Accurate values of the rotational, centrifugal distortion, and nuclear quadrupole coupling constants for the only availabe conformer have been determined. The intensity of the spectrum allowed us to observe all the heavy atoms isotopologues in natural abundance, determining their rotational constants. From the extensive experimental dataset we derived accurate structures for 1-chloronaphthalene using different methodologies and compared with related compounds.

引用

页数：6

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