Nova Publishers
My Account Nova Publishers Shopping Cart
HomeBooksSeriesJournalsReference CollectionseBooksInformationSalesImprintsFor Authors
            
  Top » Catalog » Journals » International Journal of Chemical Modeling » Volume 8 Issue 1-2 Articles » My Account  |  Cart Contents  |  Checkout   
Quick Find
  
Use keywords to find the product you are looking for.
Advanced Search
What's New? more
Doxycycline: Medical Uses and Effects
$73.80
Shopping Cart more
0 items
Information
Shipping & Returns
Privacy Notice
Conditions of Use
Contact Us
Bestsellers
01.Test Surfaces for Geometry Optimization, Transition State Searching and Reaction Path Following (pp. 49-60)
Notifications more
NotificationsNotify me of updates to Unsaturation in Cyclopentadienyliron Carbonyl Fluoroborylene Derivatives: Formation of Difluorodiborene Complexes (pp. 61-160)
Tell A Friend
 
Tell someone you know about this product.
Unsaturation in Cyclopentadienyliron Carbonyl Fluoroborylene Derivatives: Formation of Difluorodiborene Complexes (pp. 61-160) $45.00
Authors:  Liancai Xu, Qian-shu Li, R. Bruce King, and Henry F. Schaefer
Abstract:
The fluoroborylene ligand (BF), isoelectronic with CO, was recently (2009) realized experimentally by Vidovi´c and Aldridge in Cp2Ru2(CO)4(µ-BF). The analogous iron derivative Cp2Fe2(CO)4(µ-BF) is predicted by density functional theory to be a viable molecule. However, the related Cp2Fe2(CO)3(BF)(µ-BF) is predicted to be disfavored with respect to CO loss. Doubly bridged structures are found for Cp2Fe2(BF)2(CO)2 and Cp2Fe2(BF)(CO)3 with BF bridges clearly preferred energetically over CO bridges. The lowest energy Cp2Fe2(BF)2(CO) structure is a singlet structure with a symmetrical bridging difluoroborylene B2F2 ligand as well as a bridging CO ligand. In a higher energy singlet Cp2Fe2(BF)2(CO) structure a BF and a CO ligand have coupled to form a bridging FB-CO ligand. For Cp2Fe2(BF)(CO)2 the lowest energy structure is a triplet triply bridged structure similar to the experimental Cp2Fe2(µ-CO)3 structure. The lowest energy Cp2Fe2(BF)2 and Cp2Fe2(BF)(CO) structures are doubly bridged structures. However, a higher energy singlet Cp2Fe2(µ-B2F2) structure is found with an unsymmetrical bridging difluorodiborene ligand. 


Available Options:
Version:
Special Focus Titles
01.Violent Communication and Bullying in Early Childhood Education
02.Cultural Considerations in Intervention with Women and Children Exposed to Intimate Partner Violence
03.Chronic Disease and Disability: The Pediatric Lung
04.Fruit and Vegetable Consumption and Health: New Research
05.Fire and the Sword: Understanding the Impact and Challenge of Organized Islamism. Volume 2

Nova Science Publishers
© Copyright 2004 - 2020

Unsaturation in Cyclopentadienyliron Carbonyl Fluoroborylene Derivatives: Formation of Difluorodiborene Complexes (pp. 61-160)