Structure, stability, and aromaticity of 2,4,6,1,3,5-trisilatriphosphabenzene versus 2,4,6-trisilatriazine: A quantum chemical approach
作者： Alvi Muhammad Rouf , Muhammad Imran Abdullah , Munawar Ali Munawar , Sajid Iqbal , Azeem Intisar
DOI: 10.1016/J.COMPTC.2015.04.008
关键词:
摘要: Quantum chemical calculations were carried out at the M062X, B3LYP, and CCSD methods in order to examine relative energies of 2,4,6,1,3,5-trisilatriphosphabenzene (2) 2,4,6-trisilatriazine (1) compared their isomer (mono, di tri)silylenes. The silylenes are higher than parent compound (2). On other hand, is a energy its silylene isomers. Both compounds 1 2 aromatic that supported by calculated geometries, nucleus-independent shifts (NICS), para-delocalization indices (PDIs), resonance isodesmic/homodesmic stabilization (RSEs ISEs/HSEs, respectively). NICS(1) PDIs predict isomers (except disilylene) fairly (all three) marginally aromatic.
elsevier.com
sci-hub.se 参考文章(45)
The chemistry of organic silicon compounds Wiley. ,(1989) , 10.1002/0470025107
K Draxl, B W Steiner, H M Rosenstock, J T Herron, Energetics of gaseous ions Published by the American Chemical Society and the American Institute of Physics for the National Bureau of Standards. ,(1977)
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
Yusuke Tanabe, Yoshiyuki Mizuhata, Norihiro Tokitoh, Synthesis and Structure of a Heavier Congener of Biphenyl: 1,1′-Disila-4,4′-biphenyl Organometallics. ,vol. 29, pp. 721- 723 ,(2010) , 10.1021/OM901095W
Elisabeth Werner, Uwe Klingebiel, Cyclotetrasilazane als precursor für cyclotrisilazane und bis(cyclodisilazan-1-yl)silane Journal of Organometallic Chemistry. ,vol. 470, pp. 35- 41 ,(1994) , 10.1016/0022-328X(94)80146-0
Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, Miquel Solà, Analysis of electron delocalization in aromatic systems : Individual molecular orbital contributions to para-delocalization indexes (PDI) Journal of Physical Chemistry A. ,vol. 110, pp. 11569- 11574 ,(2006) , 10.1021/JP0631329
Jordi Poater, Miquel Duran, Miquel Solà, Bernard Silvi, Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chemical Reviews. ,vol. 105, pp. 3911- 3947 ,(2005) , 10.1021/CR030085X
Nicholas C. Norman, Stable compounds of the heavier group 14 and 15 elements involving pπpπ multiple bonding: an overview of the first decade Polyhedron. ,vol. 12, pp. 2431- 2446 ,(1993) , 10.1016/S0277-5387(00)83067-3
Christoph Heinemann, Thomas Müller, Yitzhak Apeloig, Helmut Schwarz, On the Question of Stability, Conjugation, and “Aromaticity” in Imidazol-2-ylidenes and Their Silicon Analogs† Journal of the American Chemical Society. ,vol. 118, pp. 2023- 2038 ,(1996) , 10.1021/JA9523294
Vladimir Ya. Lee, Masaaki Ichinohe, Akira Sekiguchi, Nozomi Takagi, Shigeru Nagase, The First Three-Membered Unsaturated Rings Consisting of Different Heavier Group 14 Elements: 1-Disilagermirene with a SiSi Double Bond and Its Isomerization to a 2-Disilagermirene with a SiGe Double Bond Journal of the American Chemical Society. ,vol. 122, pp. 9034- 9035 ,(2000) , 10.1021/JA001551S