کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418735 | 1506968 | 2007 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Computation of spectroscopic parameters is rapidly evolving from a highly specialized research field into a versatile tool, capable of providing a crucial aid for the interpretation of experimental information. The present paper focuses on the application of computed spectroscopic parameters in organic chemistry, both in terms of assignment of observed transitions, and also in the more demanding task of discrimination among alternative structural hypotheses. The impact of dynamical and environmental effects, and some computational approaches that allow to properly take into account their influence on specific spectroscopic parameters, are also discussed based on some recent examples from the authors' experience.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 323-335
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 323-335
نویسندگان
Vincenzo Barone, Paola Cimino, Orlando Crescenzi, Michele Pavone,