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Title: Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs)

Calculations show that dispersion forces in four-coordinate (Me 2 IPr)Fe(NAd)(1-nor) 2 ( 2b ) contribute to greater D(FeR) and subtly slow its migratory insertion relative to the neopentyl analogue.
Authors:
 [1] ;  [2] ;  [2] ; ORCiD logo [2]
  1. Department of Chemistry, CASCaM, University of North Texas, Denton, USA
  2. Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, USA
Publication Date:
Grant/Contract Number:
FG02-03ER15387
Type:
Publisher's Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Name: Dalton Transactions Journal Volume: 47 Journal Issue: 17; Journal ID: ISSN 1477-9226
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1434383

Cundari, Thomas R., Jacobs, Brian P., MacMillan, Samantha N., and Wolczanski, Peter T.. Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs). United Kingdom: N. p., Web. doi:10.1039/C7DT04145D.
Cundari, Thomas R., Jacobs, Brian P., MacMillan, Samantha N., & Wolczanski, Peter T.. Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs). United Kingdom. doi:10.1039/C7DT04145D.
Cundari, Thomas R., Jacobs, Brian P., MacMillan, Samantha N., and Wolczanski, Peter T.. 2018. "Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs)". United Kingdom. doi:10.1039/C7DT04145D.
@article{osti_1434383,
title = {Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs)},
author = {Cundari, Thomas R. and Jacobs, Brian P. and MacMillan, Samantha N. and Wolczanski, Peter T.},
abstractNote = {Calculations show that dispersion forces in four-coordinate (Me 2 IPr)Fe(NAd)(1-nor) 2 ( 2b ) contribute to greater D(FeR) and subtly slow its migratory insertion relative to the neopentyl analogue.},
doi = {10.1039/C7DT04145D},
journal = {Dalton Transactions},
number = 17,
volume = 47,
place = {United Kingdom},
year = {2018},
month = {1}
}