Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Heterocyclic Compounds M1M2E1E2H8 (M1, M2 = Al, Ga, In; E1, E2 = N, P, As): A Quantum Chemical Study. / Timoshkin, A.Yu.
в: Russian Journal of Inorganic Chemistry, Том 59, № 10, 2014, стр. 1152-1156.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Heterocyclic Compounds M1M2E1E2H8 (M1, M2 = Al, Ga, In; E1, E2 = N, P, As): A Quantum Chemical Study
AU - Timoshkin, A.Yu.
PY - 2014
Y1 - 2014
N2 - Structural and thermodynamic characteristics of heteroelement inorganic heterocycles (MMEEH8)-M-1-E-2-E-1-H-2 (M-1, M-2 = Al, Ga, In; E-1, E-2 = N, P, As) were calculated by the density functional theory B3LYP/LANL2DZ(d,p) method. It was shown that energetic characteristics of heterocycle dissociation processes can be calculated by simple a additive scheme with the use of the average M-E bond energy. Dissociation of heteroelement heterocycles into monomeric H2MEH2 molecules proceeds according to the hardsoft acid-base (HSAB) concept.
AB - Structural and thermodynamic characteristics of heteroelement inorganic heterocycles (MMEEH8)-M-1-E-2-E-1-H-2 (M-1, M-2 = Al, Ga, In; E-1, E-2 = N, P, As) were calculated by the density functional theory B3LYP/LANL2DZ(d,p) method. It was shown that energetic characteristics of heterocycle dissociation processes can be calculated by simple a additive scheme with the use of the average M-E bond energy. Dissociation of heteroelement heterocycles into monomeric H2MEH2 molecules proceeds according to the hardsoft acid-base (HSAB) concept.
U2 - 10.1134/S0036023614100209
DO - 10.1134/S0036023614100209
M3 - Article
VL - 59
SP - 1152
EP - 1156
JO - Russian Journal of Inorganic Chemistry
JF - Russian Journal of Inorganic Chemistry
SN - 0036-0236
IS - 10
ER -
ID: 7010932