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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Hao, Qingli Yu, Cheng Huang, Changliang Sun, Yuxi Xu, Laixiang Liu, Zengwei |
| Description | Author Affiliation: Sun Y ( Center of New Energy & Materials, Mianyang Normal University, Mianyang 621000, PR China. yuxisun@163.com) |
| Abstract | In this work, 4-(2-fluorobenzylideneamino)antipyrine (FBIAAP) was synthesized and characterized by elemental analysis, XRD, FT-IR, FT-Raman and UV-Vis techniques as well as density functional calculations. The studied molecule adopts a trans configuration about the imine CN bond, and adjacent molecules are linked through two kinds of weak hydrogen bonds to form supramolecular layered structures along the ab plane. Vibrational spectral analyses show that the benzene moiety directly attached to the central pyrazoline shows good vibrational isolation from the other moiety of pyrazole-imino-benzene presenting good vibrational resonances. UV-vis absorption bands mainly belong to nâ π and πâ π according to the electron transfer orbital assignments for the electron absorption spectrum of FBIAAP. The first-order hyperpolarizability of FBIAAP is 44.9 times that of urea theoretically. In addition, the thermodynamic properties were also obtained theoretically from the harmonic frequencies of the optimized structure. |
| ISSN | 13861425 |
| Volume Number | 97 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-11-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Antipyrine Analogs & Derivatives Chemistry Chemical Synthesis Light Models, Molecular Crystallography, X-ray Hydrogen Bonding Molecular Conformation Nonlinear Dynamics Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Thermodynamics Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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