湖北民族大学学报（自然科学版）2025，Vol.43Issue(2)：167-173,7.DOI:10.13501/j.cnki.42-1908/n.2025.06.022
CF3Cl-CO复合物稳定结构和单体振动谱带基线平移的理论研究
Theoretical Investigation on Stable Structures and Band Original Shifts of Monomer Vibrations for CF3Cl-CO Complex
摘要
Abstract
To explore the effect of intermolecular interactions on the intramolecular dynamics of monomers in the complex,the band original shifts of the monomer vibrations for CF3Cl-CO complex were predicted.Firstly,geometry optimizations and vibrational frequency calculations were performed on five structures(S1',S2,S3,S4,and A)of the CF3Cl-CO complex using the second-order Møller-Plesset perturbation method(MP2)in combination with the augmented correlation-consistent triple-zeta basis set(Aug-cc-pVTZ).Secondly,a bond function(3s3p2d1f)was introduced,and the intermolecular interaction energies of these stable configurations were computed using the coupled cluster with single,double,and perturbative triple excitation[CCSD(T)]method with the Aug-cc-pVTZ basis set.The band original shifts of monomer vibrational were then predicted for the most stable structure.The results showed that structure S1' was the most stable configuration with an intermolecular interaction energy of-3.81 kJ/mol.Energy decomposition analysis revealed that the exchange energy contributed the largest portion(38%)to the total interaction energy.Notably,two new stable structures,S4 and A,were found with intermolecular interaction energies of-2.68 kJ/mol and-2.72 kJ/mol,respectively.According to the predicted band origin shifts,the intermolecular halogen bond had a significant impact on the intramolecular dynamics in the S1' structure.Specifically,the C-Cl stretching vibration of the CF3Cl monomer exhibited a red shift in comparison to the free monomer,while the stretching vibration of the CO monomer exhibited a blue shift.The results of this study provided a theoretical foundation for future experimental investigations of the CF3Cl-CO complex.关键词
分子间相互作用/量子化学计算/谱带基线平移/CF3Cl-CO复合物/能量分解/卤键/范德华复合物Key words
intermolecular interactions/quantum chemical calculations/band original shifts/CF3Cl-CO complex/energy decomposition/halogen bond/van der Waals complex分类
化学引用本文复制引用
聂文博,王书睿,程洁,郑利敏,王艳..CF3Cl-CO复合物稳定结构和单体振动谱带基线平移的理论研究[J].湖北民族大学学报（自然科学版）,2025,43(2):167-173,7.基金项目
中原工学院科研团队发展项目(K2022TD002) （K2022TD002）
中原工学院自然科学基金项目(K2025ZD005). （K2025ZD005）
