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single crystal x-ray structure analysis and dft studies of 3-hydroxyl-1,7,7-trimethyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1]heptan-2-one
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نویسنده
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moghadam ghasem ,ramazani ali ,zeinali nasrabadi fatemeh ,ahankar hamideh ,ślepokura katarzyna ,lis tadeusz ,kazami babaheydari ali
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منبع
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journal of medicinal and pharmaceutical chemistry research - 2022 - دوره : 4 - شماره : 8 - صفحه:759 -767
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چکیده
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Single crystal x-ray structure analyses of 3-hydroxyl-1,7,7- trimethyl-3-[5-(4-methyl phenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1] heptan-2-one was performed. in addition, the computational investigations such as optimization energy, infrared spectra, the frontier orbitals of homo, lumo, homo-1, and lumo+1 analysis, molecular electrostatic potential plots, heat capacity, entropy, and charge distribution were performed on the products at dft/b3lyp methods. the comparison between the experimental and theoretical results demonstrated that these two results are in good agreement.
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کلیدواژه
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single crystal x-ray analysis ,molecular structure ,dft calculations ,4-oxadiazole ,(1r)-(-)-campherchinon
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آدرس
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university of isfahan, department of chemistry, iran. islamic azad university, shahrekord branch, young researchers and elites club, iran, university of zanjan, research institute of modern biological techniques (rimbt), department of chemistry, department of biotechnology, iran, technical and vocational university, tehran branch, faculty of valiasr, department of chemistry, iran, islamic azad university , abhar branch, department of chemistry, iran, university of wrocław, faculty of chemistry, poland, university of wrocław, faculty of chemistry, poland, islamic azad university, tehran medical science branch, department of pharmaceutical chemistry, iran
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پست الکترونیکی
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kazemibali@gmail.com
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Authors
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