THE SPECTROSCOPIC ANALYSIS OF 2,4'-DIBROMOACETOPHENONE MOLECULEBY USING QUANTUM CHEMICAL CALCULATIONS
نویسندگان
چکیده
منابع مشابه
High-Level Quantum Chemical Calculations of Ozone-Water Complexes
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
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The mathematical representation of chemical bonds in molecules is discussed. The molecule is viewed as a system of weakly interacting chemical bonds. The intrabond problems and the averaged electrostatic interbond interactions are handled at the . zeroth order, while the small interbond delocalization and dispersion effects are taken into account on the basis of the perturbation theory. A speci...
متن کاملhigh-level quantum chemical calculations of ozone-water complexes
the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...
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In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...
متن کامل[Analysis of enzymatic reactions by quantum chemical calculations].
Density functional theory (DFT) is now extensively used as a research tool for the investigation of structure and reactivity of biological systems; however, its high computational demands still restrict the applicability of DFT to systems of a few tens up to one hundred atoms. A combined quantum mechanical/molecular mechanical (QM/MM) approach is applicable as an important method to study whole...
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ژورنال
عنوان ژورنال: ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering
سال: 2016
ISSN: 1302-3160
DOI: 10.18038/aubtda.267115