Characterization of an agostic bond on the basis of the electron density

P. L A Popelier; G. Logothetis

doi:10.1016/s0022-328x(97)00710-9

Characterization of an agostic bond on the basis of the electron density

Research output: Contribution to journal › Article › peer-review

Abstract

Several conformations of CH3TiCl2+, C2H5TiCl2+and C3H7TiCl2+were selected for a case study on agostic bonds. Ab initio wavefunctions have been generated at Hartree-Fock, BLYP and MP2 level. Criteria solely based on a topological analysis of the electron density are proposed in order to characterize the agostic bond. These criteria are drawn from the theory of 'atoms in molecules' (AIM) and form an independent complement to conventional methods like IR, NMR and structural crystallography. The observed features systematically violate the criteria that have been proposed for hydrogen bonding. As a consequence the agostic bond is not a special type of hydrogen bond.

Original language	English
Pages (from-to)	101-111
Number of pages	10
Journal	Journal of Organometallic Chemistry
Volume	555
Issue number	1
DOIs	https://doi.org/10.1016/s0022-328x(97)00710-9
Publication status	Published - 25 Mar 1998

Keywords

Ab initio
Agostic
Charge density
Ti-alkyl
Topological analysis

Access to Document

10.1016/s0022-328x(97)00710-9

Cite this

@article{2be77fc097f3464e98dad3f7282109b9,

title = "Characterization of an agostic bond on the basis of the electron density",

abstract = "Several conformations of CH3TiCl2+, C2H5TiCl2+and C3H7TiCl2+were selected for a case study on agostic bonds. Ab initio wavefunctions have been generated at Hartree-Fock, BLYP and MP2 level. Criteria solely based on a topological analysis of the electron density are proposed in order to characterize the agostic bond. These criteria are drawn from the theory of 'atoms in molecules' (AIM) and form an independent complement to conventional methods like IR, NMR and structural crystallography. The observed features systematically violate the criteria that have been proposed for hydrogen bonding. As a consequence the agostic bond is not a special type of hydrogen bond.",

keywords = "Ab initio, Agostic, Charge density, Ti-alkyl, Topological analysis",

author = "Popelier, {P. L A} and G. Logothetis",

note = "Times Cited: 95",

year = "1998",

month = mar,

day = "25",

doi = "10.1016/s0022-328x(97)00710-9",

language = "English",

volume = "555",

pages = "101--111",

journal = "Journal of Organometallic Chemistry",

publisher = "Elsevier BV",

number = "1",

}

TY - JOUR

T1 - Characterization of an agostic bond on the basis of the electron density

AU - Popelier, P. L A

AU - Logothetis, G.

N1 - Times Cited: 95

PY - 1998/3/25

Y1 - 1998/3/25

N2 - Several conformations of CH3TiCl2+, C2H5TiCl2+and C3H7TiCl2+were selected for a case study on agostic bonds. Ab initio wavefunctions have been generated at Hartree-Fock, BLYP and MP2 level. Criteria solely based on a topological analysis of the electron density are proposed in order to characterize the agostic bond. These criteria are drawn from the theory of 'atoms in molecules' (AIM) and form an independent complement to conventional methods like IR, NMR and structural crystallography. The observed features systematically violate the criteria that have been proposed for hydrogen bonding. As a consequence the agostic bond is not a special type of hydrogen bond.

AB - Several conformations of CH3TiCl2+, C2H5TiCl2+and C3H7TiCl2+were selected for a case study on agostic bonds. Ab initio wavefunctions have been generated at Hartree-Fock, BLYP and MP2 level. Criteria solely based on a topological analysis of the electron density are proposed in order to characterize the agostic bond. These criteria are drawn from the theory of 'atoms in molecules' (AIM) and form an independent complement to conventional methods like IR, NMR and structural crystallography. The observed features systematically violate the criteria that have been proposed for hydrogen bonding. As a consequence the agostic bond is not a special type of hydrogen bond.

KW - Ab initio

KW - Agostic

KW - Charge density

KW - Ti-alkyl

KW - Topological analysis

U2 - 10.1016/s0022-328x(97)00710-9

DO - 10.1016/s0022-328x(97)00710-9

M3 - Article

VL - 555

SP - 101

EP - 111

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

IS - 1

ER -

Characterization of an agostic bond on the basis of the electron density

Abstract

Keywords

Access to Document

Fingerprint

Cite this