Theoretical Predictive Study on the Structures and Properties of Hydronitrogen Compounds

Shuang Mao; Xuemei Pu; Ning-Bew Wong; Anmin Tian

Theoretical Predictive Study on the Structures and Properties of Hydronitrogen Compounds

Shuang Mao
, Xuemei Pu
, Ning-Bew Wong
, Anmin Tian

Research output: Conference Papers › RGC 32 - Refereed conference paper (without host publication) › peer-review

Abstract

B3LYP method with 6-311++G~(**)basis set was applied to study 25 N_7H_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Furthermore,the ...B3LYP method with 6-311++G~(**)basis set was applied to study 25 N_7H_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Further...

Original language	English
Publication status	Published - 9 Aug 2007
Event	9th National Conference on Professional Computational Chemistry - Chengdu, Sichuan, China Duration: 9 Aug 2007 → 9 Aug 2007

Conference

Conference	9th National Conference on Professional Computational Chemistry
Place	China
City	Chengdu, Sichuan
Period	9/08/07 → 9/08/07

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@conference{e1c5ab53e56545f2820b06d00bfacd95,

title = "Theoretical Predictive Study on the Structures and Properties of Hydronitrogen Compounds",

abstract = "B3LYP method with 6-311++G\textasciitilde{}(**)basis set was applied to study 25 N\_7H\_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Furthermore,the ...B3LYP method with 6-311++G\textasciitilde{}(**)basis set was applied to study 25 N\_7H\_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Further...",

author = "Shuang Mao and Xuemei Pu and Ning-Bew Wong and Anmin Tian",

year = "2007",

month = aug,

day = "9",

language = "English",

note = "9th National Conference on Professional Computational Chemistry ; Conference date: 09-08-2007 Through 09-08-2007",

}

TY - CONF

T1 - Theoretical Predictive Study on the Structures and Properties of Hydronitrogen Compounds

AU - Mao, Shuang

AU - Pu, Xuemei

AU - Wong, Ning-Bew

AU - Tian, Anmin

PY - 2007/8/9

Y1 - 2007/8/9

N2 - B3LYP method with 6-311++G~(**)basis set was applied to study 25 N_7H_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Furthermore,the ...B3LYP method with 6-311++G~(**)basis set was applied to study 25 N_7H_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Further...

AB - B3LYP method with 6-311++G~(**)basis set was applied to study 25 N_7H_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Furthermore,the ...B3LYP method with 6-311++G~(**)basis set was applied to study 25 N_7H_7 hydronitrogen compounds.Nature bond orbital(NBO)and atoms in molecule(AIM)methods were used to discuss bond nature and relative stabilities of them.The result indicates that the hyperconjugation effect from lone pairs of nitrogen atoms to germinal N-N bonds can play an important role in the N-N bond length,and the H-N bond length displays reverse dependence on the charge density at bond critical points obtained from AIM.Further...

M3 - RGC 32 - Refereed conference paper (without host publication)

T2 - 9th National Conference on Professional Computational Chemistry

Y2 - 9 August 2007 through 9 August 2007

ER -

Theoretical Predictive Study on the Structures and Properties of Hydronitrogen Compounds

Abstract

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