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Author(s) -
Diau Eric W.G.,
Kötting Carsten,
Zewail Ahmed H.
Publication year - 2001
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20010518)2:5<261::aid-cphc261>3.0.co;2-t
Subject(s) - cyclopropane , conical intersection , chemistry , isotopomers , diradical , dissociation (chemistry) , ab initio quantum chemistry methods , ab initio , molecule , potential energy surface , vibronic coupling , deuterium , bond cleavage , computational chemistry , stereochemistry , photochemistry , atomic physics , excited state , physics , organic chemistry , ring (chemistry) , singlet state , catalysis
The cover picture shows the products arising from the dissociation dynamics of cyclobutanone (CB). Unlike simpler linear ketones, CB predissociates anomalously under the Norrish type‐I ( α ‐cleavage) reaction mechanism. Investigation of partially deuterated CB isotopomers by femtosecond time‐resolved mass spectrometry (shown in the inset), in combination with ab initio calculations, characterized the S 0 , S 1 (n,π), and T 1 (n,π*) potential energy surfaces. The passage through the conical intersection joining the S 0 and S 1 surfaces follow either gradient difference ( x 1 ) or a nonadiabatic coupling ( x 2 ) vectors: Following x 2 , either the hot parent molecule (left) or the acyl diradical (right) is produced; following x 1 either the trimethylene and CO (middle) or hot cyclopropane and CO (not shown) are formed. Find out more in the articles by Zewail et al. on pages 273–293 and 294–309.