Hai Whang Lee

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The accurate determination of π-bond energies, D(π), in doubly-bonded species has been an important issue in theoretical chemistry. The procedure using the divalent state stabilization energy defined by Walsh has been suggested, and the procedure seems to be conceptually reasonable and applicable to all kinds of doubly-bonded species. Therefore, the aim of(More)
To develop new highly energetic materials, we have considered the design of molecules with high nitrogen content. Possible candidates include 1,3,5-triazine derivatives. In this work, we studied potential synthetic routes for melamine using the MP2/6-31+G(d,p)//B3LYP/6-31G(d) level of theory. The mechanisms studied here are stepwise mechanism beginning with(More)
The densities of high energetic molecules in the solid state were calculated with a simplified scheme based on molecular surface electrostatic potentials (MSEP). The MSEP scheme for density estimation, originally developed by Politzer et al., was further modified to calculate electrostatic potential on a simpler van der Waals surface. Forty-one energetic(More)
In this study, we examined the gas-phase pyrolysis of ethyl N,N-dimethylcarbamate theoretically at various theoretical levels. The reaction consists of a two-step mechanism, with N,N-dimethylcarbamic acid and ethylene as reaction intermediates. In the first step, the reaction proceeds via a six-membered cyclic transition state (TS), which is more favorable(More)
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