The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations

D A  Wann; S L  Hinchley; K B  Borisenko; H E  Robertson; M D  Francis; J F  Nixon; D W H  Rankin

doi:10.1039/b418171a

The molecular structure of [Sn(P₂C₂Bu^t₂)] using gas-phase electron diffraction and DFT calculations

D A Wann, S L Hinchley, K B Borisenko, H E Robertson, M D Francis, J F Nixon, D W H Rankin

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

Abstract / Description of output

The molecular structure of 2,4-di-tert-butyl-η⁴-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimental structures, suggestions have been made as to the most suitable methods for this class of compound.

Original language	English
Pages (from-to)	1972-1978
Number of pages	7
Journal	Dalton Transactions
Issue number	11
DOIs	https://doi.org/10.1039/b418171a
Publication status	Published - 2005

Keywords / Materials (for Non-textual outputs)

EFFECTIVE CORE POTENTIALS
VALENCE BASIS-SETS
GENERALIZED GRADIENT APPROXIMATION
DENSITY-FUNCTIONAL THEORY
TRANSITION-METAL-COMPLEXES
PHOTOELECTRON-SPECTROSCOPY
ORBITAL METHODS
ORGANOMETALLIC CHEMISTRY
CYCLOBUTADIENE DIANION
PHOSPHORUS-COMPOUNDS

Access to Document

10.1039/b418171a

The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculationsFinal published version, 160 KB

http://pubs.rsc.org/en/Content/ArticleLanding/2005/DT/b418171a

Cite this

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title = "The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations",

abstract = "The molecular structure of 2,4-di-tert-butyl-η4-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimental structures, suggestions have been made as to the most suitable methods for this class of compound.",

keywords = "EFFECTIVE CORE POTENTIALS, VALENCE BASIS-SETS, GENERALIZED GRADIENT APPROXIMATION, DENSITY-FUNCTIONAL THEORY, TRANSITION-METAL-COMPLEXES, PHOTOELECTRON-SPECTROSCOPY, ORBITAL METHODS, ORGANOMETALLIC CHEMISTRY, CYCLOBUTADIENE DIANION, PHOSPHORUS-COMPOUNDS",

author = "Wann, {D A} and Hinchley, {S L} and Borisenko, {K B} and Robertson, {H E} and Francis, {M D} and Nixon, {J F} and Rankin, {D W H}",

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journal = "Dalton Transactions",

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publisher = "Royal Society of Chemistry",

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AU - Wann, D A

AU - Hinchley, S L

AU - Borisenko, K B

AU - Robertson, H E

AU - Francis, M D

AU - Nixon, J F

AU - Rankin, D W H

PY - 2005

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N2 - The molecular structure of 2,4-di-tert-butyl-η4-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimental structures, suggestions have been made as to the most suitable methods for this class of compound.

AB - The molecular structure of 2,4-di-tert-butyl-η4-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimental structures, suggestions have been made as to the most suitable methods for this class of compound.

KW - EFFECTIVE CORE POTENTIALS

KW - VALENCE BASIS-SETS

KW - GENERALIZED GRADIENT APPROXIMATION

KW - DENSITY-FUNCTIONAL THEORY

KW - TRANSITION-METAL-COMPLEXES

KW - PHOTOELECTRON-SPECTROSCOPY

KW - ORBITAL METHODS

KW - ORGANOMETALLIC CHEMISTRY

KW - CYCLOBUTADIENE DIANION

KW - PHOSPHORUS-COMPOUNDS

U2 - 10.1039/b418171a

DO - 10.1039/b418171a

M3 - Article

SN - 1477-9226

SP - 1972

EP - 1978

JO - Dalton Transactions

JF - Dalton Transactions

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