title: [The Study on Infrared Spectra of 7-Hydroxycoumarin by Density Functional Theory].
abstract: Infrared spectroscopy is an important source of information for the identification of the compounds structure and it is great significant for biological activity research of natural and organic drug molecules. With the theoretical calculation method is more reasonable and calculation accuracy continues to improve, Theoretical calculate advantage is more obvious in the infrared spectrum simulation and vibration modes attributable identified. And it has important reference value for experimental study of infrared spectral analysis. Using density functional theory, geometry optimizations and frequencies calculation of 7-Hydroxycoumarin were performed at the level of B3LYP/6-311G(d, p), the stable structure and all vibration modes of 7-Hydroxycoumarin were attained. The results show that the infrared absorption peak of 7-hydroxycoumarin is mainly distributed in the several regions in wave number of 3 700-3 500, 3 150-3 000, 1 750-1 400, 1 400-1 000, 1 000-50 cm(-1). In addition to the vibration in a wave number range of 3 700-3 500, 3 150-3 000 cm(-1) is relatively independent, and were attributed to OH stretching vibration and benzene ring CH stretching vibration, the other several vibration regions are more complex, the different degree of spectral peaks is composed of multiple vibration modes. Finally, based on the theoretical analysis of the vibration mode, the vibration modes of 7-Hydroxycoumarin molecule were assigned, and in order to discuss the reliability of theoretical calculation method, the correlation diagram of the main absorption peak of 7-hydroxyl group was drawn from the theoretical value of X axis and the experimental value of Y axis, the correlation between experimental IR data and calculated IR data of 7-Hydroxycoumarin was analyzed through the linear regression method. Results show that they have good correlation, correlation coefficient values "r" equals 0.998 5, and the theory calculation of 7-Hydroxycoumarin IR by density functional theory at the base set level is reliable.
authors.forename: Fei-yun
authors.initials: FY
authors.lastname: Jia
authors.forename: Yu
authors.initials: Y
authors.lastname: Su
authors.forename: Ming
authors.initials: M
authors.lastname: Ran
authors.forename: Jiang
authors.initials: J
authors.lastname: Zhu
authors.forename: Bo
authors.initials: B
authors.lastname: Zhang
mesh_terms: D013055:Spectrophotometry, Infrared; D014468:Umbelliferones / Q000737:chemistry*
chemical_list: D014468:Umbelliferones; C031477:7-hydroxycoumarin