Structural and electronic effects of cation binding (Li+, Na+, K+, Mg2+ and Ca2+) to π system of η6-benzene-Cr(CO)3 complex: A theoretical study

Ayyavoo Kalpana, Lakshminarayanan Akilandeswari

Abstract


The cation binding on π electrons of benzene is known to show a periodic trend in interaction energies. In the present work we bring out the chemistry of cation π interaction in benzene ring bound with tripodal Cr(CO)3. In contradiction to the anticipated destabilisation due to competition between two lewis acids towards a common sandwiched base, it is observed that cation binding with BC shows a similar trend as that of benzene. Further it is found to activate the benzene ring reducing the Frontier orbital energy gap sizeably. NICSzz index adds sufficient evidence to the arguments. Also TDDFT studies indicate a bathochromic shift on cation binding as an immediate consequence of reduction in Frontier orbital energy. 


Keywords


Cation complexed ƞ6-benzene-tricarbonylchromium system; Cation-π interaction energy; Charge transfer; NICS; TDDFT

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DOI: http://dx.doi.org/10.2298/JSC161228063K

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