Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione

Zahedi-Tabrizi M; Tayyari F; Moosavi-Tekyeh Z; Jalali A; Tayyari SF

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Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione

机译：1,1,1-三氟-2,4-戊二酮烯醇形式的结构和振动分配

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Molecular structure of 1,1,1-trifluoro-pentane-2,4-dione, known as trifluoro-acetylacetone (TFAA), has been investigated by means of Density Functional Theory (DFT) calculations and the results were compared with those of acetylacetone (AA) and hexafluoro-acetylacetone (HFAA). The harmonic vibrational frequencies of both stable cis-enol forms were calculated at B3LYP level of theory using 6-31G** and 6-311++G** basis sets. We also calculated the anharmonic frequencies at B3LYP/6-31G** level of theory for both stable cis-enol isomers. The calculated frequencies, Raman and IR intensities, and depolarization ratios were compared with the experimental results.

机译：通过密度泛函理论（DFT）计算研究了1,1,1-三氟戊烷-2,4-二酮的分子结构，即三氟乙酰丙酮（TFAA），并将结果与乙酰丙酮进行了比较（AA）和六氟乙酰丙酮（HFAA）。使用6-31G **和6-311 ++ G **基集，在理论的B3LYP水平上计算了两种稳定的顺式-烯醇形式的谐波振动频率。我们还计算了两种稳定的顺式-烯醇异构体在理论上B3LYP / 6-31G **的非谐频率。将计算出的频率，拉曼和红外强度以及去极化比与实验结果进行了比较。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2006年第2期|共10页
作者
Zahedi-Tabrizi M; Tayyari F; Moosavi-Tekyeh Z; Jalali A; Tayyari SF;
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正文语种 eng
中图分类分析化学;
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vibrational spectra; trifluoro-acetylacetone; density functional theory; intramolecular hydrogen bond; anharmonicity; MOLECULAR-STRUCTURE; AB-INITIO; HEXAFLUORO-ACETYLACETONE; ELECTRON-DIFFRACTION; BETA-DIKETONES; MALONALDEHYDE; DENSITY; EQUILIBRIUM; HEXAFLUOROACETYLACETONE; TAUTOMERISM;

机译：振动光谱;三氟乙酰丙酮;密度泛函理论;分子内氢键;失谐性;分子结构;AB-INITIIO;六氟对乙酰基;电子衍射;BETA-二酮;丙二醛;密度;

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1. Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione [J] . Zahedi-Tabrizi M, Tayyari F, Moosavi-Tekyeh Z, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2006,第2期

机译：1,1,1-三氟-2,4-戊二酮烯醇形式的结构和振动分配
2. Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione [J] . R. Afzali, M. Vakili, A.-R. Nekoei, Journal of Molecular Structure . 2014,第Null期

机译：1,1,1-三氟-5,5-二甲基-2,4-己二酮的分子内氢键和振动分配
3. Photophysical properties of Lanthanide(III) 1,1,1-trifluoro-2,4-pentanedione complexes with 2,2 '-Bipyridyl: An experimental and theoretical investigation [J] . Ilmi Rashid, Iftikhar K. Journal of Photochemistry and Photobiology, A. Chemistry . 2017,第期

机译：镧系元素（III）1,1,1-三氟-2,4-戊酰胺配合物的光物理性质，具有2,2'-BiPyridyl：实验和理论研究
4. Thermal dry-etching of nickel using oxygen and 1,1,1,5,5,5 - hexafluoro-2,4-pentanedione (Hhfac) [C] . Tomonori Umezaki, Isao Gunji, Yuta Takeda, International Conference on Nanotechnology . 2016

机译：使用氧气和1,1,1,5,5,5-六氟-2,4-戊二酮（Hhfac）对镍进行热干蚀刻
5. FTIR spectroscopy in liquid xenon solutions and argon matrix, ab initio calculations, normal coordinate analysis, and vibrational assignments of 2,4-dichloropentanes and 2,4-pentanediols [D] . Mina-Camilde, Nairmen 1996

机译：液态氙溶液和氩气基质中的FTIR光谱，从头算，法坐标分析以及2,4-二氯戊烷和2,4-戊二醇的振动分配
6. Nuclear Resonance Vibrational Spectroscopy applied to Fe(OEP)(NO): The Vibrational Assignments of Five-Coordinate Ferrous Heme Nitrosyls and Implications for Electronic Structure [O] . Nicolai Lehnert, Mary Grace I. Galinato, Florian Paulat, -1

机译：核共振振动光谱应用到的Fe（OEp）（NO）：五坐标血红素铁亚硝酰的振动作业和启示电子结构
7. Kinetic Studies of Solvent Extraction of Metal Complexes. VIII. Rate of Complex Formation and Solvent Extraction of Iron(III) in Aqueous Perchlorate Solutions with 1,1,1-Trifluoro-2,4-pentanedione [O] . Tatsuya Sekine, Kazuho Inaba 1982

机译：金属配合物溶剂萃取的动力学研究。 VIII。用1,1,1-三氟-2,4-戊烯酮水溶液溶液中铁（III）中铁（III）的复杂形成和溶剂萃取速率
8. 2,4-pentanedione (2,4-pd): Nine-day Repeated Cutaneous Dose Toxicity Study in New Zealand White Rabbits, with Cover Letter dated 04/14/95. [R] . 1995

机译：2,4-戊二酮（2,4-pd）：新西兰白兔的9天重复皮肤剂量毒性研究，封面信日期为94/14/95。

Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione

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