Quantum Chemical Calculation Of The Molecular Electronic Structure Of7,7-Dichlorobicyclo[4.1.0]Heptane By The MNDO Method

V. A. Babkin; Yu. V. Kalashnikova

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Quantum Chemical Calculation Of The Molecular Electronic Structure Of7,7-Dichlorobicyclo[4.1.0]Heptane By The MNDO Method

机译：MNDO法量子化学计算7,7-二氯双环[4.1.0]庚烷的分子电子结构

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For the first time quantum chemical calculation of a molecule of 7,7-dichlorbicyclo(4,l,0)heptane is executed by method MNDO with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this compound is received. Acid power of 7,7-dihlorbicyclo(4,l,0)heptane is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (pKa=+30, where pKa-universal index of acidity).

机译：首次使用MNDO方法对7,7-二氯双环（4，l，0）庚烷分子进行了量子化学计算，并优化了所有参数的几何形状。收到了该化合物的最佳几何和电子结构。理论上可以理解7，7-二氯双环（4，1，0）庚烷的酸能力。可以确定的是，它涉及一类非常弱的H酸（pKa = + 30，其中pKa酸度通用指数）。

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《Advances in sustainable petroleum engineering science》 |2014年第2期|共4页
作者
V. A. Babkin; Yu. V. Kalashnikova;
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正文语种 eng
中图分类石油、天然气工业;
关键词
quantum chemical calculation; method MNDO; 7; 7-dichlorbicyclo(4; l; 0)heptane; acid strength;

机译：量子化学计算;MNDO法;7;7-二氯双环（4;l;0）庚烷;酸强度;

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1. Quantum Chemical Calculation Of The Molecular Electronic Structure Of7,7-Dichlorobicyclo[4.1.0]Heptane By The MNDO Method [J] . V. A. Babkin, Yu. V. Kalashnikova Advances in sustainable petroleum engineering science . 2014,第2期

机译：MNDO法量子化学计算7,7-二氯双环[4.1.0]庚烷的分子电子结构
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5. New methodology for computationally efficient electronic structure calculations and database of electronic structure [D] . Keegan, Michael Andrew 1999

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7. Theoretical Analysis of the Molecular Mechanism of Stabilization of Nova-RNA Complex System: Fragment Molecular Orbital Method Based Quantum Chemical Calculation For the Effect of the Complex Formation on the Electronic State of Biomacromolecular System [O] . Kurisaki Ikuo, Fukuzawa Kaori, Nakano Tatsuya, 2010

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8. Molecular Structure and Bonding of a Silacyclopropane, Dimethyldispiro(bicyclo(4.1.0)- heptane-7,2-silacyclopropane-3,7-bicyclo(4.1.0)heptane). [R] . Delker, G. L., Wang, Y., Stucky, G. D., 1975

机译：silacyclopropane，Dimethyldispiro（双环（4.1.0） - 庚烷-7,2-硅杂环丙烷-3,7-双环（4.1.0）庚烷）的分子结构和键合。

Quantum Chemical Calculation Of The Molecular Electronic Structure Of7,7-Dichlorobicyclo[4.1.0]Heptane By The MNDO Method

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