杂芳烃的非共价相互作用:噻唑-甲酸复合物的转动光谱  

Non-covalent Interaction of Heteroaromatic:Rotational Spectroscopy of the Thiazole-Formic Acid Complex

作　　者：杨婷婷 王刘婷 王贞 冯刚[1] Tingting Yang;Liuting Wang;Zhen Wang;Gang Feng(School of Chemistry and Chemical Engineering,Chongqing University,Chongqing 401331,China)

机构地区：[1]重庆大学化学化工学院,重庆401331

出　　处：《Chinese Journal of Chemical Physics》2024年第2期369-375,I0059-I0069,I0104,I0105,共20页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China(No.22273009).

摘　　要：本文利用脉冲超声射流-傅立叶变换微波光谱结合量子化学理论计算探究了噻唑与甲酸之间的非共价成键特征.在超声射流条件下成功检测到噻唑-HCOOH和噻唑-HCOOD的转动光谱,并且分辨了^(14)N核四极耦合超精细光谱结构.观察到的构象具有Cs对称性,该结构中噻唑和甲酸之间形成了一个O-H…N氢键和一个C-HO氢键,采用Johnson非共价相互作用分析和对称匹配微扰理论分析,进一步阐明了复合物中分子间非共价相互作用的性质.The characteristics of non-covalent linkages between thiazole and formic acid were explored by pulsed jet Fourier transform microwave spectroscopy supplemented with quantum chemical calculations.Rotational fingerprints of the thiazole∙∙∙HCOOH and thiazole∙∙∙HCOOD species were successfully measured in the supersonic expansion,both exhibiting ^(14)N quadrupole coupling hyperfine structure.The observed conformation has Cs symmetry,controlled by a predominant O−H∙∙∙N hydrogen bond and an additional C−H∙∙∙O hydrogen bond.The property of intermolecular non-covalent interactions emerging in the complex has been ulteriorly elucidated by implementing Johnson's non-covalent interaction analysis and the symmetry adapted perturbation theory analysis.

关 键 词：转动光谱 分子间弱相互作用 氢键 芳香环非共价相互作用 

分 类 号：O62[理学—有机化学]