کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1238077 | 968918 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A comprehensive electronic structure description of a biscyanotetraazacobalt(III) macrocyclic complex
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
Molecular modeling and a detailed spectroscopic characterization of the macrocyclic complex [Co(meso)(CN)2]+ (meso = 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane) is herein presented. Structural, electronic and vibrational features are discussed and assignments were proposed on the basis of semi-empirical (molecular mechanics (MM+), ZINDO/S and PM3) quantum-mechanics calculations. The energy and the composition of the molecular orbitals of the complex were calculated and a quantitative diagram was constructed. The simulated UV-vis spectrum exhibited a reasonably good accordance with the experimental one and fully assignments of seven bands were made. An optimized configuration of the complex showed a strong cobalt-cyanide axial bond in agreement with the major contribution of the cyanide to the composition of the molecular orbitals in contrast to a discrete participation of the macrocyclic meso to the ground state of the complex.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 1, September 2007, Pages 94-98
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 1, September 2007, Pages 94-98
نویسندگان
Fabiana Hitomi Ono Ishiruji, Fábio Souza Nunes,