Vibrational Spectroscopic Investigations, Conformational Study, Natural Bond Orbital and HOMO-LUMO Analysis of 2-Benzoyl Thiophene
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چکیده
منابع مشابه
Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...
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متن کاملtheoretical investigations on molecular structure, nbo, homo-lumo and mep analysis of two crystal structures of n-(2-benzoyl-phenyl) oxalyl: a dft study
the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...
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ژورنال
عنوان ژورنال: Asian Journal of Chemistry
سال: 2015
ISSN: 0970-7077,0975-427X
DOI: 10.14233/ajchem.2015.19250