کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10564654 | 970853 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Monitoring the 1160Â cmâ1 band of pyridazine to investigate complexes with formamide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Monitoring the 1160Â cmâ1 band of pyridazine to investigate complexes with formamide Monitoring the 1160Â cmâ1 band of pyridazine to investigate complexes with formamide](/preview/png/10564654.png)
چکیده انگلیسی
Hydrogen bonding between pyridazine (PRD) and formamide (FA) molecules has been investigated both experimentally by Raman spectroscopy on their binary mixtures and theoretically by DFT calculations on various gas-phase PRD:FA clusters. The band at 1160Â cmâ1 of PRD was used for the first time as a marker for monitoring the degree of complexation. Upon dilution with FA, a new band at 1169Â cmâ1 is observed and attributed to hydrogen-bonded PRD. The Raman experiments were complemented by DFT calculations and the corresponding structures, vibrational spectra and binding energies were determined. The most stable species were found to be the 1:2 PRD:FA complexes and such stoichiometry is in excellent agreement with the experimental determination. The shift to higher frequency observed to the prominent modes of PRD may be related to a shortening of the NC and CC bonds, upon complexation, which causes a decrease in the electron delocalization in PRD ring.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 55, Issue 2, March 2011, Pages 273-278
Journal: Vibrational Spectroscopy - Volume 55, Issue 2, March 2011, Pages 273-278
نویسندگان
Elaine F. da Silva, Leonardo J.A. Siqueira, Wagner A. Alves,