Please use this identifier to cite or link to this item:
http://hdl.handle.net/2248/1735
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Chaudhuri, R. K | - |
dc.contributor.author | Krishnamachari, S. L. N. G | - |
dc.date.accessioned | 2007-07-26T04:49:25Z | - |
dc.date.available | 2007-07-26T04:49:25Z | - |
dc.date.issued | 2007-05 | - |
dc.identifier.citation | Journal of Physical Chemistry A, Vol. 111, No. 22, pp. 4849 - 4854 | en |
dc.identifier.uri | http://hdl.handle.net/2248/1735 | - |
dc.description | Restricted Access | - |
dc.description.abstract | Ab initio calculations are used to characterize the ground and low lying excited electronic states of selected dicyanocarbene (C3N2 or C(CN)2) isomers. Our calculated ground state geometries and the corresponding vibrational frequencies agree well with available experimental and theoretical data, thereby providing the reliability of the predicted quantities. The present calculations are used to identify the possible emitting species for some unidentified emission bands observed in certain low-temperature matrices. It is found that the 13A' X1A' transition of 3-cyano-2H-azirenylidene, that is, cyclic C2N-CN (Figure 1c) satisfactorily explains all of the observed spectral features of these bands | en |
dc.format.extent | 672039 bytes | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | en | en |
dc.publisher | American Chemical Society | en |
dc.relation.uri | http://dx.doi.org/10.1021/jp066358k | en |
dc.rights | © American Chemical Society | - |
dc.subject | dicyanocarbene isomers | en |
dc.subject | 3-Cyano-2H-azirenylidene | en |
dc.title | Theoretical Study on the Ground and Excited States of Dicyanocarbene (C3N2) and Its Isomers: A Low-Temperature Matrix Emission Spectrum Attributable to 3-Cyano-2H-azirenylidene | en |
dc.type | Article | en |
Appears in Collections: | IIAP Publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Theoretical Study Restricted Access | Restricted Access | 67.95 kB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.