کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1531533 995837 2007 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structure and infrared spectra of guanidinium cation: A combined theoretical and spectroscopic study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Molecular structure and infrared spectra of guanidinium cation: A combined theoretical and spectroscopic study
چکیده انگلیسی

The guanidinium cations seem to be very interesting chemical species which can be used in design of molecular complexes with exactly planed chemical and physical properties suitable for nonlinear optics (NLO).The molecular structure of guanidinium cation C(NH2)+ has been calculated with the aim of density functional (B3LYP) method with the extended 6-311 + G(df,dp) basis set. The calculated geometrical parameters of guanidinium cation in gas phase were compared with experimental data of other guanidinium compounds. The harmonic frequencies and IR and Raman intensities of C(NH2)+ were calculated with the B3LYP method using 6-311 + G(df,dp) basis set. The calculated frequencies were compared with the experimental ones observed in vibrational spectra measured for three newly obtained compounds in which guanidinium cation is common component. The assignment of the experimental spectra has been made on the basis of the calculated potential energy distribution (PED).

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: B - Volume 136, Issue 1, 15 January 2007, Pages 20–28
نویسندگان
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