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On the Relative Stabilities of Singlet and Triplet Oxyallyl and Cyclopropanone: A Density Functional Study
Author(s) -
Hess, Jr. B. Andes,
Smentek Lidia
Publication year - 1999
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/(sici)1099-0690(199912)1999:12<3363::aid-ejoc3363>3.0.co;2-o
Subject(s) - chemistry , singlet state , density functional theory , computational chemistry , ring (chemistry) , triplet state , photochemistry , molecule , atomic physics , organic chemistry , physics , excited state
Density functional calculations (B3LYP/6–31G*) have been carried out for cyclopropanone and the singlet and triplet electronic states of oxyallyl, as well as for several bicyclic systems that incorporate the cyclopropanone ring. The results of these calculations, when compared to those obtained with more sophisticated multi‐determinant calculation.