کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375478 | 1504297 | 2009 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Illustration of all species and all microspecies involved in full protonation steps of spermine and determination of corresponding most abundant and most stable conformers, a gas phase theoretical study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Illustration of all species and all microspecies involved in full protonation steps of spermine and determination of corresponding most abundant and most stable conformers, a gas phase theoretical study Illustration of all species and all microspecies involved in full protonation steps of spermine and determination of corresponding most abundant and most stable conformers, a gas phase theoretical study](/preview/png/5375478.png)
چکیده انگلیسی
In this research a theoretical study on the successive proton macroaffinities of a linear aliphatic tetraamine, spermine, via density functional theory (DFT) is carried out. DFT (B3LYP) calculations employing standard 6-31Gâ basis set are used to determine the gas phase protonation energies. We studied all possible microspecies for all L, HL+, H2L2+, H3L3+ and H4L4+ species that differ in the location of proton/charge and all possible conformers for all microspecies that differ in the number and/or the location of intramolecular hydrogen bonding. Then the most stable conformers as well as the most abundant conformers were determined in each case. Two different schemes were considered for full protonation steps of spermine according to latter conformers. Then the proton micro-, macro- and for both schemes were determined according to our published method.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 361, Issues 1â2, 30 June 2009, Pages 18-26
Journal: Chemical Physics - Volume 361, Issues 1â2, 30 June 2009, Pages 18-26
نویسندگان
Sadegh Salehzadeh, Fereshteh Yaghoobi, Mehdi Bayat,