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Ruta Bariseviciute Justinas Ceponkus Alytis Gruodis Valdas Sablinskas 《Central European Journal of Chemistry》2006,4(4):578-591
Ozonization reaction of simple alkenes was studied by means of FT infrared absorption gas spectroscopy. The reaction was performed
at 95 K in neat films of the reactants. IR absorption spectra of the gaseous products were recorded. The spectra were analyzed
combining experimental results with theoretical calculations performed at B3LYP 6-311++G (3df, 3pd) level. We found that among
all theoretically predicted conformers of propene secondary ozonide, only one which has the O-O half-chair configuration for
the five membered ring and the radical attached in the equatorial position was present in the sample. Samples of 1-butene and 1-heptene secondary ozonides consist from two conformers of very
similar energy (ΔH=0.3 kJ/mol). The most stable conformer for both ozonides is the one with O-O half-chair configuration of the five membered
ring and the radical attached in equatorial position and the aliphatic chain in gauche position. The second stable conformer has the aliphatic chain in anti position. 相似文献
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Titas Braukyla Rui Xia Maryte Daskeviciene Tadas Malinauskas Alytis Gruodis Vygintas Jankauskas Zhaofu Fei Cristina Momblona Cristina Roldn‐Carmona Paul J. Dyson Vytautas Getautis Mohammad Khaja Nazeeruddin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(33):11388-11394
The synthesis of three enamine hole‐transporting materials (HTMs) based on Tröger's base scaffold are reported. These compounds are obtained in a three‐step facile synthesis from commercially available materials without the need of expensive catalysts, inert conditions or time‐consuming purification steps. The best performing material, HTM3, demonstrated 18.62 % PCE in PSCs, rivaling spiro‐OMeTAD in efficiency, and showing markedly superior long‐term stability in non‐encapsulated devices. In dopant‐free PSCs, HTM3 outperformed spiro‐OMeTAD by a factror of 1.6. The high glass‐transition temperature (Tg=176 °C) of HTM3 also suggests promising perspectives in device applications. 相似文献
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Mikulskiene B Gruodis A Sablinskas V Nelander B 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2003,59(4):733-741
The temperature dependencies of the intensities of the HCl stretching bands of the hydrogen chloride complexes with acetylene and ethylene have been used to obtain estimates of the dissociation enthalpies of the two complexes. Quantum chemical calculations on the Hartree Fock and DFT/B3LYP levels of theory have been combined with experimental data to give estimates of the intensities of the HCl stretching vibration in the two complexes. 相似文献
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