Quantum Chemical Calculation of the Molecular Electronic Structure of 1-Methyl-7,7-Dichlorobicyclo[4.1.0] Heptane by the MNDO Method

V. A. Babkin; M. V. Golovko

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Quantum Chemical Calculation of the Molecular Electronic Structure of 1-Methyl-7,7-Dichlorobicyclo[4.1.0] Heptane by the MNDO Method

机译：MNDO方法对1-甲基-7,7-二氯双环[4.1.0]庚烷的分子电子结构进行量子化学计算

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For the first time quantum chemical calculation of a molecule of 1-methyl-7,7-dichlorbicyclo[4,1,0]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 1-methyl-7,7- dichlorbicyclo[4,l,0]heptane is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (pKa=+33, where pKa-universal index of acidity).

机译：第一次使用MNDO方法对1-甲基-7,7-二氯双环[4,1,0]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1-甲基-7，7-二氯双环[4，1，0]庚烷的酸能力。可以确定的是，它与一类非常弱的H酸有关（pKa = + 33，其中pKa酸度通用指数）。

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《Journal of characterization and development of novel materials》 |2015年第1期|107-110|共4页
作者
V. A. Babkin; M. V. Golovko;
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作者单位

Volgograd State Architect-Build University, Sebrykov Department Department of Mathematical and Natural Sciences, Volgograd State Architect-build University, Russia;

Volgograd State Architect-Build University, Sebrykov Department Department of Mathematical and Natural Sciences, Volgograd State Architect-build University, Russia;

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正文语种 eng
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quantum chemical calculation; method MNDO; 1-methyl-7,7-dichlorbicyclo 4,1,0heptane; acid strength;

机译：量子化学计算方法MNDO;1-甲基-7,7-二氯双环[4,1,0]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

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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 of 1-Methyl-7,7-Dichlorobicyclo[4.1.0] Heptane by the MNDO Method

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