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首页> 外文期刊>RSC Advances >Theoretical studies on the stability of phenylpentazole and its substituted derivatives of -OH, -OCH3, -OC2H5 and -N(CH3)(2)
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Theoretical studies on the stability of phenylpentazole and its substituted derivatives of -OH, -OCH3, -OC2H5 and -N(CH3)(2)

机译：苯基戊唑及其-OH，-OCH3，-OC2H5和-N（CH3）（2）取代衍生物的稳定性的理论研究

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摘要

Phenylpentazole (PhN5) and its derivatives with 1-3 electron donating substituents (-OH, -OCH3, -OC2H5 and -N(CH3)(2)) were studied using density functional theory. The pyrolysis mechanism and effects of substituents on stabilities were discussed. The activation energies (E(a)s, 362-402 kJ mol(-1)) for the cleavage of the C-N bonds linking the aryl and the pentazole are far larger than those (109-117 kJ mol(-1)) for the breaking of the N-N bonds in the pentazole ring. Decomposition of the pentazole ring should be the initial step of pyrolysis of arylpentazole and its derivatives. The pentazole ring in PhN5 is stabilized by substituents which increase the electron density and strengthen the delocalization of the N-5 ring. The abilities of these substituents to improve E-a and to decrease the frontier orbital energy gap (E-g) have the same order: -N(CH3)(2) > -OC2H5 > -OCH3 > -OH.
机译：使用密度泛函理论研究了苯基戊唑（PhN5）及其具有1-3个供电子取代基的衍生物（-OH，-OCH3，-OC2H5和-N（CH3）（2））。讨论了热解机理和取代基对稳定性的影响。裂解连接芳基和戊唑的CN键的活化能（E（a）s，362-402 kJ mol（-1））远大于（109-117 kJ mol（-1））戊唑环中NN键的断裂。戊唑环的分解应该是芳基戊唑及其衍生物热解的第一步。 PhN5中的戊唑环被取代基所稳定，该取代基可提高电子密度并增强N-5环的离域作用。这些取代基改善E-a并减小前沿轨道能隙（E-g）的能力具有相同的顺序：-N（CH3）（2）> -OC2H5> -OCH3> -OH。

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