کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236333 | 1495288 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN](/preview/png/1236333.png)
چکیده انگلیسی
DFT(B3LYP, B3PW91) calculations in conjunction with three different basis sets have been utilized to investigate the variations in the bond lengths, dipole moment, rotational constants, IR frequencies, IR intensities and rotational invariants of ClCCCN. The nuclear quadrupole constants of chlorine (35Cl, 37Cl) and nitrogen (14N) of ClCCCN have been calculated on the experimental rs structure as well as on the B3PW91/6-311++g(d,p) optimized geometry and were found to be within the scale length of the experimental uncertainty. The slope and intercept obtained from the regression analysis between the B3LYP/6-311++g(d,p) level calculated and experimental Bo values of ClCCCN were used to calculate reasonable values of rotational constants of all the rare isotopic species of ClCCCN having standard deviation ±0.048 MHz. All the spectroscopic parameters obtained from DFT calculations show satisfactory agreement with the available experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 874-881
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 874-881
نویسندگان
Pradeep Risikrishna Varadwaj,