کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5160822 | 1501674 | 2017 | 23 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT calculations of the tautomerization and NLO properties of 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Amine-imine tautomerization in 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC) has been studied using the B3LYP, CAM-B3LYP and ÏB97XD with 6-311++G(d,p) basis set. Optimum molecular geometries, electronic properties, energetics and electronic densities of these systems have been discussed and compared with the available experimental data. Investigation reveals that one tautomer (the amine tautomer) dominates the gas phase. The photochromic properties of APNC and its two imine tautomers have been studied at the elected DFT-functionals and basis set. The interconversion A1 to I2/I3 is predicted to occur photochemically. The NLO properties were also evaluated and discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1143, 5 September 2017, Pages 397-404
Journal: Journal of Molecular Structure - Volume 1143, 5 September 2017, Pages 397-404
نویسندگان
Nuha Wazzan, Zaki Safi,