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Ab initio Study of Some Intramolecularly Donor‐Stabilized Silenes
Author(s) -
Wandschneider Dirk,
Michalik Manfred,
Oehme Hartmut,
Heintz Andreas
Publication year - 2005
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.200500126
Subject(s) - chemistry , intramolecular force , ab initio , basis set , ab initio quantum chemistry methods , computational chemistry , acceptor , crystallography , molecule , density functional theory , stereochemistry , organic chemistry , condensed matter physics , physics
Ab initio calculations were performed to predict geometric structures, stabilizing energies and rotational barriers of some intramolecularly donor‐stabilized silenes. Calculations were performed using the HF, MP2, and B3LYP method with the 6‐31G(d) and 6‐31++G(d,p) basis set. Results were compared to experimentally available X‐ray structures and energy barriers known from temperature dependent 1 H NMR measurements. Various approaches were applied to get an insight into the remarkable stability of these thermodynamically stabilized Si=C compounds. The results indicate a strong stabilizing effect of the intramolecular Si–N donor‐acceptor bond. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)