Abstract:
:Quantum chemical calculations using density functional theory BP86/def2-TZVPP and ab initio methods at CCSD(T)/def2-TZVPP have been carried for the telluroketones H2A=Te (A = C, Si, Ge). DFT calculations have also been carried out for the ketones H2C=E (E = O, S, Se, Te) and for the complexes NHC → [H2A=Te] → B(C6F5)3. The nature of the bonding has been investigated with charge- and energy decomposition analyses. The calculated bond dissociation energies for the double bonds of the H2C = E and H2A = Te molecules show the expected trends O > S > Se > Te for atom E and C > Si > Ge for atom A. Complexation of the telluroketones in NHC → [H2A = Te] → B(C6F5)3 leads to longer and weaker A-Te bonds which exhibit the surprising trend for the bond dissociation energy Si > Ge > C. The contribution of the π bonding in H2A = Te increases for the heavier atoms with the sequence C < Si < Ge.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Jaufeerally NB,Ramasami P,Jerabek P,Frenking Gdoi
10.1007/s00894-014-2433-zsubject
Has Abstractpub_date
2014-10-01 00:00:00pages
2433issue
10eissn
1610-2940issn
0948-5023journal_volume
20pub_type
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