SEMI-EMPIRICAL MOLECULAR ORBITAL STUDIES OF GROUND STATE PROPERTIES OF ANILINE AND ITS REACTION PRODUCTS

AMRENDRA KUMAR SINGH

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SEMI-EMPIRICAL MOLECULAR ORBITAL STUDIES OF GROUND STATE PROPERTIES OF ANILINE AND ITS REACTION PRODUCTS

机译：苯胺及其反应产物的基态性质的半经验分子轨道研究

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We have calculated the net atomic charges, orbital energies and dipole moment of aniline and its reaction products like diphenyl urea, acetanilide and benzanilide by semi-empirical molecular orbital technique MINDO/3. Results obtained for above mentioned molecules are summarized.

机译：我们通过半经验分子轨道技术MINDO / 3计算了苯胺及其反应产物如二苯脲，对乙酰苯胺和对苯甲酰苯的净原子电荷，轨道能和偶极矩。总结了上述分子获得的结果。

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来源
《Acta Ciencia Indica》 |2011年第4期|p.439-444|共6页
作者
AMRENDRA KUMAR SINGH;
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作者单位

Department of Physics, M.L.K. (P.G.) College, Balrampmr-271201 (U.P.), India;

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原文格式 PDF
正文语种 eng
中图分类
关键词
MINDO/3; Force;

机译：MINDO / 3;力;

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2. Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H + C_6H_5 reaction over the ground electronic state [J] . A.M.Mebel, M.C.Lin, D.Chakraborty, The Journal of Chemical Physics . 2001,第19期

机译：从头算分子轨道/ Rice-Ramsperger-Kassel-Marcus理论研究苯的单分子分解和基态电子上的H + C_6H_5反应的多通道速率常数
3. Semi-empirical ZINDO/S description of the electronic structure and the spectral features of methyl orange and its products of oxidation. A study of relationship between molecular geometry and spectroscopic properties [J] . Camila Anchau Wegermann, Julio Cesar da Rocha, Sueli Maria Drechsel Dyes and Pigments . 2013,第3期

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4. Abstractin reactions of CH_3O radicals with formaldehyde and acetaldehyde: experimental and molecular orbital studies [C] . F.Bohr, J.Brion, B.Delcroix, EUROTRAC symposium'98 : Transport and chemical transformation in the troposphere . 1999

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5. Semi-empirical molecular orbital methods and ab initio calculations in dye chemistry: Computational studies towards the design and synthesis of organic pigments. [D] . El-Shafei, Ahmed. 2003

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6. The Structures Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study [O] . Thomas A. Ford 2021

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7. Studies on the Reaction of BenzoXquinoline N-Oxides (X=f,h, and g) with Methylsulfinyl Carbanion Using the Semi-empirical Molecular Orbital Method. Liberation of the N-Oxide Group. [O] . Hisao MATSUZAKI, Isao TAKEUCHI, Yoshiki HAMADA 2000

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8. Computational Study of the Tensile and Compressive Properties of Ordered Polymers via the Austin Model 1 (AM1) Semi-Empirical Molecular Orbital Method [R] . Wierschke, S. G. 1988

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SEMI-EMPIRICAL MOLECULAR ORBITAL STUDIES OF GROUND STATE PROPERTIES OF ANILINE AND ITS REACTION PRODUCTS

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