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Comparisons of the structure, stability and electron distribution of nitrobenzenes and nitro-sym-triazines

James P. Ritchie

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Abstract

Nitrobenzenes are a well known class of stable organic compounds. Nitro-sym-triazines are not known, although other substituted triazines are very well known. To investigate what properties the nitrotriazines might have, should they be synthesized, we performed molecular orbital calculations for nitrotriazine (NTZ), dinitrotriazine (DNTZ), and trinitrotriazine (TNTZ). Nitrobenzenes with analogous nitrogroup substitution were also studied to provide a check on the calculations. In particular, nitrobenzene (NB), 1,3-dinitrobenzene (DNB), and 1,3,5-trinitrobenzene (TNB) were studied. 17 figs., 5 tabs.

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Nitrobenzenes are a well known class of stable organic compounds. Nitro-sym-triazines are not known, although other substituted triazines are very well known. To investigate what properties the nitrotriazines might have, should they be synthesized, we performed molecular orbital calculations for nitrotriazine (NTZ), dinitrotriazine (DNTZ), and trinitrotriazine (TNTZ). Nitrobenzenes with analogous nitrogroup substitution were also studied to provide a check on the calculations. In particular, nitrobenzene (NB), 1,3-dinitrobenzene (DNB), and 1,3,5-trinitrobenzene (TNB) were studied. 17 figs., 5 tabs.

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Available abstract

Nitrobenzenes are a well known class of stable organic compounds. Nitro-sym-triazines are not known, although other substituted triazines are very well known. To investigate what properties the nitrotriazines might have, should they be synthesized, we performed molecular orbital calculations for nitrotriazine (NTZ), dinitrotriazine (DNTZ), and trinitrotriazine (TNTZ). Nitrobenzenes with analogous nitrogroup substitution were also studied to provide a check on the calculations. In particular, nitrobenzene (NB), 1,3-dinitrobenzene (DNB), and 1,3,5-trinitrobenzene (TNB) were studied. 17 figs., 5 tabs.

Key concepts: Nitrobenzene, Nitro, Nitro compound, Chemistry, Molecular orbital, Computational chemistry, Organic chemistry, Molecule

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