کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1405581 | 1501791 | 2012 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-1,1-d2 and -cis-1-d1
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-1,1-d2 and -cis-1-d1 Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-1,1-d2 and -cis-1-d1](/preview/png/1405581.png)
چکیده انگلیسی
Mixtures of trans-hexatriene-1,1-d2, -cis-1-d1, and -trans-1-d1 have been synthesized. Anharmonic frequencies and harmonic intensities were predicted with the B3LYP/cc-pVTZ model for the out-of-plane (aâ³) modes of the three isotopologues. Assignments are proposed for most of the aâ³ vibrational modes above 500Â cmâ1. Ground state (GS) rotational constants have been determined for the 1,1-d2 and cis-1-d1 species from the analysis of rotational structure of C-type bands in the high-resolution (0.0015Â cmâ1) infrared spectra in a mixture of the three isotopologues. The GS constants for the 1,1-d2 species are A0Â =Â 0.8018850(6), B0Â =Â 0.0418540(6), and C0Â =Â 0.0397997(4) cmâ1. The GS constants for the cis-1-d1 species are A0Â =Â 0.809388(1), B0Â =Â 0.043532(2), and C0Â =Â 0.041320(1) cmâ1. Small inertial defects confirm planarity for both species. These ground state rotational constants are intended for use in determining a semiexperimental equilibrium structure and evaluating the influence of chain length on Ï-electron delocalization in polyenes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1023, 12 September 2012, Pages 68-74
Journal: Journal of Molecular Structure - Volume 1023, 12 September 2012, Pages 68-74
نویسندگان
Norman C. Craig, Hannah A. Fuson, Hengfeng Tian, Thomas A. Blake,