Document Detail

Simulated pressure response of crystalline indole.
MedLine Citation:
PMID:  22047253     Owner:  NLM     Status:  In-Data-Review    
The isostatic pressure response of crystalline indole up to 25 GPa was investigated through static geometry optimization using Tkatchenko-Scheffler dispersion-corrected density functional theory method. Different symmetries were identified in the structural evolution with increased pressure, but no motif transition was observed, owing to the stability of the herringbone (HB) motif for small polycyclic aromatic hydrocarbons. Hirshfeld surface analysis determined that there was an increase in the fraction of H[middle dot][middle dot][middle dot]π and π[middle dot][middle dot][middle dot]π contacts within the high pressure structures, while the fraction of H[middle dot][middle dot][middle dot]H contacts was lowered via geometric rearrangements. It was found that isostatic pressure alone, up to 25 GPa, was not sufficient to induce a chemical reaction due to the poor π-orbital overlap existing within the HB motif. However, the applied pressure sets the stage for an activated chemical reaction when the molecules approach each other along the long molecular axis, with a reaction energy and reaction barrier of 1.05 eV and 1.80 eV per molecular unit, respectively.
Bohdan Schatschneider; Jian Jie Liang
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  135     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2011 Oct 
Date Detail:
Created Date:  2011-11-03     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  164508     Citation Subset:  IM    
The Pennsylvania State University, Fayette-The Eberly Campus, 1 University Dr., Uniontown, Pennsylvania 15401, USAAccelrys, Inc., 10188 Telesis Court, Suite 100 San Diego, California 92121, USA.
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