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Ab Initio Study of the Solvent Effects on the Singlet−Triplet Gap of Nitrenium Ions and Carbenes

✍ Scribed by Gonzalez, Carlos; Restrepo-Cossio, Albeiro; Márquez, Manuel; Wiberg, Kenneth B.; De Rosa, Michael

Book ID
121500114
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
90 KB
Volume
102
Category
Article
ISSN
1089-5639

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The smglct-trlplct energy scparetion of ethj bdcnc CH3CH has been calculatedat 10 kcJl/mol bysbm~tloCl ulculatlonr It IS suggssted 1h31 triplet CHsCH -although ZI loul mimmum on rhc potcntul surl~c -docsnor cust 3s a stsble mtcr- mcdlstc spr'crcs.