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Theoretical Design of Silicon–Phosphorus Triple Bonds: A Density Functional Study
Author(s) -
Chen ChiHui,
Su MingDer
Publication year - 2008
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200700782
Subject(s) - chemistry , aryl , molecule , phosphorus , silicon , density functional theory , computational chemistry , kinetic energy , triple bond , crystallography , organic chemistry , double bond , quantum mechanics , alkyl , physics
A density functional study on the effects of bulky aryl substituents on silicon–phosphorus triple bonds was carried out by using the B3LYP/3‐21G* method. These investigations suggest that both the kinetic and thermodynamic stabilities of substituted (L–Si≡P–L) +1 molecules are strongly dependent on the substituents (L). That is to say, the triply bonded (L–Si≡P–L) +1 molecule can be synthetically accessible by a proper choice of bulky aryl substituents. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)