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Concise Physical Chemistry (Rogers/Concise Physical Chemistry) || Classical Molecular Modeling

โœ Scribed by Rogers, Donald W.


Publisher
John Wiley & Sons, Inc.
Year
2010
Weight
335 KB
Category
Article
ISBN
047052264X

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โœฆ Synopsis


Although the chemical bond is a result of quantum mechanical interactions of electrons with nuclei and with each other, the atom itself is large enough to be treated classically. One way of understanding and predicting chemical properties is by treating the molecule as an aggregation of atoms bound by classical bonds and interacting with each other in a classical way. Such a study is called molecular mechanics, MM.

ENTHALPY: ADDITIVE METHODS

It has long been known that extension of an alkane chain by one CH

brings about a decrease in the f H 298 of about 5 kcal mol -1 = 21 kJ mol -1 (Fig. 19.1). For example, if we subtract 21 kJ mol -1 from f H 298 (ethane) = -84 kJ mol -1 , we get (correctly) f H 298 (propane) = -105 kJ mol -1 . Thus we can call -21 kJ mol -1 a CH 2 group enthalpy for the extension of ethane to propane. The group enthalpy is transferable to give the enthalpy change for extension of other alkanes to an alkane larger by one CH 2 group.

If this works for CH 2 , why not try it with other alkyl groups? The enthalpy of the CH 3 group must be one-half the enthalpy of formation of the ethane molecule CH 3 CH 3 , f H 298 (ethane) = -84 kJ mol -1 . Hence we take the CH 3 group enthalpy Concise Physical Chemistry, by Donald W. Rogers


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