Bonding analysis of telluroketones H2A=Te (A = C, Si, Ge)

被引：2

作者：

Jaufeerally, Naziah B. ^{[1
]}

Ramasami, Ponnadurai ^{[1
]}

Jerabek, Paul ^{[2
]}

Frenking, Gernot ^{[2
]}

机构：

[1] Univ Mauritius, Computat Chem Grp, Dept Chem, Reduit, Mauritius

[2] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 10期

关键词：

Telluroketones; Molecular orbitals; Natural bond orbital; Energy decomposition analysis; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ENERGY DECOMPOSITION ANALYSIS; SINGLET-TRIPLET GAPS; MAIN-GROUP COMPOUNDS; ELECTRON-AFFINITIES; IONIZATION-POTENTIALS; CRYSTAL-STRUCTURE; GROUP ELEMENTS; DATIVE BONDS;

D O I：

10.1007/s00894-014-2433-z

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 H(2)A=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 ->[H(2)A=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 H(2)A=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 ->[H(2)A=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 p bonding in H(2)A=Te increases for the heavier atoms with the sequence C < Si < Ge.

引用

页数：8

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