Comparative DFT study of group 13-15 rings: Structure, bonding and thermochemistry

Результат исследований: Научные публикации в периодических изданияхстатья

14 Цитирования (Scopus)

Аннотация

Dimeric inorganic rings [X2MYH2]2 and [XMYH]2 (X=H,F,Cl,Br,I; M=Al,Ga,In; Y=N,P,As) and related monomer compounds X2MYH2, XMYH were theoretically investigated at B3LYP /LANL2DZP level of theory. Optimized structures and standard thermodynamic parameters of gas phase dissociation reactions were obtained. Nitrogen and Al-containing rings have higher stability compared to P,As and Ga,In systems; substituents × have minor effect on M-Y dissociation energy. [X2MNH2]2 dimers are stable in the gas phase up to 1100-1300K.

Язык оригиналаанглийский
Страницы (с-по)275-280
Число страниц6
ЖурналPhosphorus, Sulfur and Silicon and Related Elements
Том168-169
СостояниеОпубликовано - 2001

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Предметные области Scopus

  • Неорганическая химия

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