Wang Hao, Chen Junhua, Cheng Wanying, Zheng Yang, Zou Siyu, Du Weiping, Xu Xuefang, Gou Qian
Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
School of Pharmacy, Guizhou Medical University, Guiyang 550025, Guizhou, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2022 Dec 5;282:121677. doi: 10.1016/j.saa.2022.121677. Epub 2022 Jul 26.
Rotational spectrum of the 1:1 anisole-CO complex has been investigated using a pulsed jet Fourier transform microwave spectrometer supplemented with quantum chemical calculations. In the pulsed jet, only one isomer has been observed which is characterized by a dominant C···O tetrel bond and two CH···O weak hydrogen bonds. Different theoretical methods predict different orders of relative energies of plausible conformations. The experimental observation is most consistent with the theoretical estimation at the B3LYP-D3(BJ)/6-311++G(d,p) level of theory. Johnson's non-covalent interaction, quantum theory of atoms in molecules and natural bond orbital analyses have been applied to better understand the nature of non-covalent interactions at play in the anisole-CO complex.
使用配备量子化学计算的脉冲射流傅里叶变换微波光谱仪研究了1:1苯甲醚 - 一氧化碳复合物的转动光谱。在脉冲射流中，仅观察到一种异构体，其特征是存在一个占主导地位的C···O四元键和两个CH···O弱氢键。不同的理论方法预测了合理构象的相对能量的不同顺序。实验观察结果与B3LYP-D3(BJ)/6-311++G(d,p)理论水平的理论估计最为一致。已应用约翰逊非共价相互作用、分子中的原子量子理论和自然键轨道分析来更好地理解苯甲醚 - 一氧化碳复合物中起作用的非共价相互作用的性质。
