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Probing intramolecular interactions in arylselenides using a property descriptor based approach

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Title Probing intramolecular interactions in arylselenides using a property descriptor based approach
 
Creator ROY, D
PATEL, C
LIEBMAN, JF
SUNOJ, RB
 
Subject correlated molecular calculations
chalcogen-chalcogen interactions
pi-electron delocalization
peroxidase-like activity
coinage metal-clusters
d-orbital aromaticity
hydrogen-bond energy
gaussian-basis sets
glutathione-peroxidase
nonbonded interactions
 
Description Although a large volume of experimental evidence is available on the existence of intramolecular nonbonding interactions between chalcogen atoms in main group organometallic compounds, the primary focus has been on the contact distances involving the chalcogen atoms. The important class of intramolecular Se center dot center dot center dot X (where X is O, S, N) nonbonding interaction in a series of organoselenium compounds is quantified using a new scheme based on a molecular property descriptor. In the present study, we have employed the nucleus-independent chemical shift [NICS(0)] values, as a property descriptor to evaluate the strength of exocyclic nonbonding interactions in a series of aryl selenides. The ab initio MP2 as well as density functional theory methods have been used in conjunction with Dunning's cc-pVDZ basis set. The quantified values of Se center dot center dot center dot X nonbonding interactions are compared with other schemes based on thermochemical equations such as homodesmic and ortho-para methods. The changes in NICS(O) values at the aryl ring center are found to be sensitive to the strength of exocyclic Se center dot center dot center dot X interaction.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T16:25:47Z
2011-12-26T12:49:04Z
2011-12-27T05:34:45Z
2011-07-14T16:25:47Z
2011-12-26T12:49:04Z
2011-12-27T05:34:45Z
2008
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY A, 112(37), 8797-8803
1089-5639
http://dx.doi.org/10.1021/jp8041395
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4010
http://hdl.handle.net/10054/4010
 
Language en