Variation in aromaticity and bonding patterns in a reaction cycle involving and dianions
作者： P.K. Chattaraj , S. Giri
DOI: 10.1016/J.THEOCHEM.2008.06.030
关键词:
摘要: Abstract Changes in the bonding, aromaticity and reactivity behavior associated with following reaction cycle including all intermediate steps are studied at B3LYP/6-311+G(d) level of theory: Various sandwich-like complexes here may be synthesized used for different purposes such as catalysis molecular electronics.
elsevier.com
sci-hub.se 参考文章(24)
Miroslav Polášek, Jiří Kubišta, Bis(η5-cyclopentadienyl)titanium(II) in the gas phase: Journal of Organometallic Chemistry. ,vol. 692, pp. 4073- 4083 ,(2007) , 10.1016/J.JORGANCHEM.2007.06.014
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)
Liu Yong, Xianxing Chi, Theoretical study on the aromaticity of dianions (X=Zn, Cd, Hg) Journal of Molecular Structure: THEOCHEM. ,vol. 818, pp. 93- 99 ,(2007) , 10.1016/J.THEOCHEM.2007.05.016
Pratim Kumar Chattaraj, Debesh Ranjan Roy, Update 1 of: Electrophilicity Index Chemical Reviews. ,vol. 107, ,(2007) , 10.1021/CR078014B
Robert G. Parr, Ralph G. Pearson, Absolute hardness: companion parameter to absolute electronegativity Journal of the American Chemical Society. ,vol. 105, pp. 7512- 7516 ,(1983) , 10.1021/JA00364A005
Robert G. Parr, Weitao Yang, Density functional approach to the frontier-electron theory of chemical reactivity Journal of the American Chemical Society. ,vol. 106, pp. 4049- 4050 ,(1984) , 10.1021/JA00326A036
Eduardo Chamorro, Pratim K. Chattaraj, Patricio Fuentealba, Variation of the Electrophilicity Index along the Reaction Path. Journal of Physical Chemistry A. ,vol. 107, pp. 7068- 7072 ,(2003) , 10.1021/JP035435Y
D. R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanian, P. K. Chattaraj, Careful scrutiny of the philicity concept. Journal of Physical Chemistry A. ,vol. 110, pp. 1084- 1093 ,(2006) , 10.1021/JP053641V
Robert G. Parr, Pratim K. Chattaraj, Principle of maximum hardness Journal of the American Chemical Society. ,vol. 113, pp. 1854- 1855 ,(1991) , 10.1021/JA00005A072
Aleksey E Kuznetsov, Alexander I Boldyrev, A single π-bond captures 3, 4 and 5 atoms Chemical Physics Letters. ,vol. 388, pp. 452- 456 ,(2004) , 10.1016/J.CPLETT.2004.02.083