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Quantum chemical study of alternating N/B and N/C π bonds in (un)charged even‐membered 4 n and 4 n +2 cyclic systems and their related open systems
Author(s) -
Buck Henk
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20193
Subject(s) - dication , borazine , chemistry , ab initio , benzene , crystallography , computational chemistry , electrophile , ab initio quantum chemistry methods , ground state , atomic physics , molecule , physics , organic chemistry , catalysis , boron nitride
With semi‐empirical MO and ab initio calculations at different levels, we investigated the π conjugation of alternating XY bonds with XY for N/B and N/C combinations in an open and cyclic arrangement. Although the intrinsic symmetry is lost for the acyclic even‐membered compounds, the alternation is still reflected in its geometry and electron‐density transfer. For the cyclic π compounds, we focused our attention on borazine N 3 B 3 H 6 ( D 3 h symmetry), which is isoelectronic with benzene ( D 6 h symmetry). Specific attention is given to the electrophilic behavior of borazine with respect to CH + 3and SiMe + 3 . The dynamics based on the results of FT‐ICR mass spectrometry was studied in more detail. In addition, the results of the cyclic systems with 4 n and 4 n +2 π electrons concerning their geometries are compared with the corresponding carbon compounds. Attention is also given to the dication of borazine, because of the corresponding triplet ground state of the benzene dication. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005