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Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies
Zhang, Lijuan1; Li, Dazhi1; Cheng, Min2; Du, Yikui2; Zhu, Qihe2
Keyword3-fluoro-n-methylaniline Ar Cluster Rempi Mati Binding Energy Dft-d
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2017-08-05
DOI10.1016/j.saa.2017.04.023
Volume183Pages:177-186
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordMASS-ANALYZED THRESHOLD ; CENTER-DOT-AR ; DETECTED INFRARED-SPECTROSCOPY ; RESONANT 2-PHOTON IONIZATION ; CH/PI-INTERACTION ; GAS-PHASE ; INTERMOLECULAR VIBRATIONS ; ANILINE-AR ; P-DIFLUOROBENZENE ; COMPLEXES
AbstractThe ab initio and dispersion-corrected density functional theory (DFT) calculations of the van der Waals (vdW) clusters of cis and trans 3-fluoro-N-methylaniline-Ar-n (3FNMA-Ar-n) (n = 1,2) predict that, for cis and trans 3FNMA-Ar-1 clusters, the pi-bound geometry with the Ar atom sitting over the ring is the global minimum in both neutral and cationic states, while for cis and trans 3FNMA-Ar-2 clusters, the [pi vertical bar pi]-bound sandwich structure with two Ar ligands occupying nearly equivalent pi-bound positions above and"below the ring plane is the global minimum. The vibronic spectra of cis and trans 3FNMA-Ar-1 clusters in the S1 state were recorded by using one color and two-color resonant two-photon ionization (R2PI) techniques, the comparison of which-yields an estimate of the binding energy of cluster in the S-1 state. It is found that the linear correlation between the redshift of the S-1 <- S-0 electronic transition energy (E-1) of cluster and the Ei of the monomer also holds for the Ar clusters of hetero-di-substituted aromatics. By recording the photoionization efficiency (PIE) curves and mass-analyzed threshold ionization (MATT) dissociation spectra of cis and trans 3FNMA-Ar-1 clusters, the ionization energies (IE) and binding energies of clusters in the D-0 state are obtained. The MATI spectra of the cis and trans 3FNMA-Ar-1 cations exhibit significant progressions of the vdW bending mode (br), indicating the structural changes of the clusters in the bending coordinate upon ionization. The combination of the three kinds of spectroscopic methods provides the binding energies of cis and trans 3FNMA-Ar-1 clusters in the S-0, S-1 and D-0 states with good accuracy, and the values estimated by dispersion-corrected DFT calculations compare well with the experimental results. From our studies, the omega B97X-D and TD-omega B97X-D methods using high quality basis set are recommended for studying the intermolecular interaction of such vdW clusters in the ground and excited states. (C) 2017 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000403130900024
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152233
Collection中国科学院大连化学物理研究所
Affiliation1.Binzhou Univ, Coll Chem & Chem Engn, Binzhou 256600, Shandong, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Lijuan,Li, Dazhi,Cheng, Min,et al. Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2017,183:177-186.
APA Zhang, Lijuan,Li, Dazhi,Cheng, Min,Du, Yikui,&Zhu, Qihe.(2017).Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,183,177-186.
MLA Zhang, Lijuan,et al."Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 183(2017):177-186.
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