title: Vibrational spectroscopy and density functional theory study of ninhydrin.
abstract: In this paper, ninhydrin was designed as a model molecule for theoretical and experimental studies of the molecule structure. Density functional theory (DFT) calculations have been performed to predict the IR and Raman spectra for the molecule. In addition, Fourier transform infrared (FTIR) and Raman spectra of the compound have been obtained experimentally. Based on the modeling results obtained at the B3LYP/6-311++G** level, all FTIR and Raman bands of the compound obtained experimentally were assigned. Our calculated vibrational frequencies are in good agreement with the experimental values. The molecular electrostatic potential surface calculation was performed and the result suggested that the ninhydrin had two potential hydrogen bond donors and four potential hydrogen bond acceptors. HOMO-LUMO gap was also obtained theoretically at B3LYP/6-311++G** level.
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Ran
authors.initials: R
authors.lastname: Li
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Huimin
authors.initials: H
authors.lastname: Sui
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Peipie
authors.initials: P
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Chen
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
authors.forename: Jianbo
authors.initials: J
authors.lastname: Cheng
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China. Electronic address: zhaob@mail.jlu.edu.cn.
authors.forename: Bing
authors.initials: B
authors.lastname: Zhao
keywords: DFT; FTIR; HOMO–LUMO gap; Hydrogen bond; Ninhydrin; Raman