CALCULATION AND COMPARATIVE ANALYSIS OF IR SPECTRA OF (22S,23S)-24-EPIBRASSINOLIDE AND (22S,23S)-28-HOMOBRASSINOLIDE

V. M. Andrianov; M. V. Korolevich

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CALCULATION AND COMPARATIVE ANALYSIS OF IR SPECTRA OF (22S,23S)-24-EPIBRASSINOLIDE AND (22S,23S)-28-HOMOBRASSINOLIDE

机译：（22S，23S）-24-表皮松油苷和（22S，23S）-28-同种氨溴化物的红外光谱计算和比较分析

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A consistent calculation of frequencies and intensities of normal vibrations of some steroid phytohormones having biological activity ((22S,23S)-24-epibrassinolide and (22S,23S)-28-homobrassinolide molecules) is performed within an original approach combining a classical normal mode vibration analysis by the molecular mechanics method and a quantum chemical estimation of absolute intensities. Based on a comparison of the experimental and theoretical spectral absorption curves the interpretation of IR spectral absorption bands is given for the first time and the effect of structural differences within the side chain of these molecules on the formation of their IR spectra in the range 1500-950 cm~(-1) is estimated.

机译：在结合经典正常模式的原始方法内，对具有生物活性的某些类固醇植物激素（（22S，23S）-24-表油菜素内酯和（22S，23S）-28-高油菜素内酯分子）的正常振动的频率和强度进行一致的计算。通过分子力学方法进行振动分析和绝对强度的量子化学估计。根据实验和理论光谱吸收曲线的比较，首次给出了红外光谱吸收带的解释，以及这些分子的侧链内结构差异对形成1500-150 nm红外光谱的影响。估计为950 cm〜（-1）。

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《Journal of structural chemistry》 |2013年第4期|共12页
作者
V. M. Andrianov; M. V. Korolevich;
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正文语种 eng
中图分类结构化学;
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IR spectroscopy; normal mode vibration analysis; absolute IR intensities; characteristic frequencies; interpretation of the IR spectrum; brassinosteroids; brassinolides;

机译：红外光谱;正态振动分析;绝对红外强度;特征频率;红外光谱的解释;油菜素类固醇;油菜素内酯;

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1. CALCULATION AND COMPARATIVE ANALYSIS OF IR SPECTRA OF (22S,23S)-24-EPIBRASSINOLIDE AND (22S,23S)-28-HOMOBRASSINOLIDE [J] . V. M. Andrianov, M. V. Korolevich Journal of structural chemistry . 2013,第4期

机译：（22S，23S）-24-表皮松油苷和（22S，23S）-28-同种氨溴化物的红外光谱计算和比较分析
2. Calculation and Comparative Analysis of Ir Spectra of Homobrassinolide and (22S,23S)-24-Epibrassinolide [J] . Andrianov V. M., Korolevich M. V., Velchenko A. A. Journal of Applied Spectroscopy . 2020,第6期

机译：同铬醇IR和（22s，23s）-24-Epibrasnolide的IR光谱的计算与对比分析
3. Calculation and Comparative Analysis of the IR Spectra of Homobrassinolide and (22S,23S)-Homobrassinolide [J] . Andrianov V. M., Korolevich M. V. Journal of Applied Spectroscopy . 2015,第4期

机译：高油菜素内酯和（22S，23S）-高油菜素内酯的红外光谱的计算和比较分析
4. First-Principles Phase Stability Calculations of L1_2, DO_(22) and DO_(23) Structures in Al-TM(=Ti,Zr,Hf)-Zn Systems [C] . G. Ghosh, A. van de Walle, M. Asta International Conference on Solid - Solid Phase Transformations in Inorganic Materials 2005 vol.2; 20050529-0603; Phoenix,AZ(US) . 2005

机译：Al-TM（= Ti，Zr，Hf）-Zn系统中L1_2，DO_（22）和DO_（23）结构的第一性原理相稳定性计算
5. Proton-decay spectroscopic studies of the exotic nuclides aluminum-23, silicon-23, aluminum-22 and rubidium-77. [D] . Rowe, Michael William. 1998

机译：异质核素铝23，硅23，铝22和rub 77的质子衰减光谱研究。
6. Comparative Analysis of Au(en)23+ and Pt(en)22+ non Covalent Binding to Calf Thymus DNA [O] . Giordana Marcon, Tim OConnell, Pierluigi Orioli, 2000

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7. Accurate variational calculations of the ground 2Po(1s22s22p) and excited 2S(1s22s2p2) and 2Po(1s22s23p) states of singly ionized carbon atom [O] . Bubin Sergiy, Adamowicz Ludwik 2011

机译：单离子化碳原子的基态2Po（1s22s22p）和激发2S（1s22s2p2）和2Po（1s22s23p）态的精确变分计算

CALCULATION AND COMPARATIVE ANALYSIS OF IR SPECTRA OF (22S,23S)-24-EPIBRASSINOLIDE AND (22S,23S)-28-HOMOBRASSINOLIDE

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